AG000PIY

1197193-17-1 | Benzoic acid, 4-(methylsulfonyl)-2-(1-pyrrolidinyl)-

AG000PIY

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CAS Number	1197193-17-1
Catalog Number	AG000PIY(AGN-PC-0BLD4O)
Chemical Name	Benzoic acid, 4-(methylsulfonyl)-2-(1-pyrrolidinyl)-
IUPAC Name	4-methylsulfonyl-2-pyrrolidin-1-ylbenzoic acid
InChI	InChI=1S/C12H15NO4S/c1-18(16,17)9-4-5-10(12(14)15)11(8-9)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)
InChI Key	CXDBUSOKXGSVLF-UHFFFAOYSA-N
MDL Number	MFCD13191613
Molecular Formula	C12H15NO4S
Molecular Weight	269.3168
SMILES	CS(C1=CC(N2CCCC2)=C(C(O)=O)C=C1)(=O)=O
Synonyms	1197193-17-1, 4-(methylsulfonyl)-2-pyrrolidinobenzoic acid, 4-(Methylsulfonyl)-2-(pyrrolidin-1-yl)benzoic acid, 4-(Methylsulfonyl)-2-(pyrrolidin-1-yl)benzoicacid, 4-(METHYLSULFONYL)-2-(1-PYRROLIDINYL)BENZOIC ACID, KS-00000CJH, DTXSID30719855, 6010AJ, MFCD13191613, ZINC42684474, AKOS022172787, TRA0062529, CS-11144, SY006924, 4-(Methylsulfonyl)-2-pyrrolidinobenzoicAcid, AB0214409, AJ-104606, AX8173881, DB-061620, TC-307571, FT-0724067, Z-4005, MFCD13191613 (95+%), 4-(Methanesulfonyl)-2-(pyrrolidin-1-yl)benzoic acid, Benzoic acid, 4-(methylsulfonyl)-2-(1-pyrrolidinyl)-, C12H15NO4S, 100379-00-8,

Complexity	408
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	269.072g/mol
Formal Charge	0
Heavy Atom Count	18
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	269.315g/mol
Monoisotopic Mass	269.072g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	83.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P280-P301+P312-P302+P352-P305+P351+P338
UN Code

Certificate of Analysis

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