AG00E8US

6214-18-2 | Benzenesulfonic acid, 1-methylethyl ester

AG00E8US

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CAS Number	6214-18-2
Catalog Number	AG00E8US(AGN-PC-0NIZ6B)
Chemical Name	Benzenesulfonic acid, 1-methylethyl ester
IUPAC Name	propan-2-yl benzenesulfonate
InChI	InChI=1S/C9H12O3S/c1-8(2)12-13(10,11)9-6-4-3-5-7-9/h3-8H,1-2H3
InChI Key	YQZZXXKFKTWDPY-UHFFFAOYSA-N
MDL Number	MFCD04038771
Molecular Formula	C9H12O3S
Molecular Weight	200.2548
SMILES	O=S(C1=CC=CC=C1)(OC(C)C)=O
Synonyms	ISOPROPYL BENZENESULFONATE, 6214-18-2, IsopropylBenzenesulfonate, Benzenesulfonic acid, 1-methylethyl ester, Benzenesulfonic Acid Isopropyl Ester, MFCD04038771, AK167578, Isopropyl Besylate, SCHEMBL780154, CTK3J2751, KS-00000SWP, YQZZXXKFKTWDPY-UHFFFAOYSA-N, ZINC2525445, AKOS025287359, DS-9538, FCH1366755, RP25789, Benzenesulfonic acid,1-methylethyl ester, Benzenesulfonic Acid 1-Methylethyl Ester, RT-000970, CS-0036440, FT-0670492, Isobutyl benzenesulfonate, CCRIS 9154, C9-H12-O3-S,

Complexity	232
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	200.051g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	200.252g/mol
Monoisotopic Mass	200.051g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	51.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	\N
Hazard statements	H315-H319-H335
Packing Group	\N
Precautionary statements	P261-P305+P351+P338
UN Code	\N

Certificate of Analysis

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