AG001B75

1395417-57-8 | 3-Oxetanemethanol, 3-(4-methylbenzenesulfonate)

AG001B75

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CAS Number	1395417-57-8
Catalog Number	AG001B75(AGN-PC-0WBSSQ)
Chemical Name	3-Oxetanemethanol, 3-(4-methylbenzenesulfonate)
IUPAC Name	oxetan-3-ylmethyl 4-methylbenzenesulfonate
InChI	InChI=1S/C11H14O4S/c1-9-2-4-11(5-3-9)16(12,13)15-8-10-6-14-7-10/h2-5,10H,6-8H2,1H3
InChI Key	DZDXQYOMYPRXBA-UHFFFAOYSA-N
MDL Number	MFCD27987281
Molecular Formula	C11H14O4S
Molecular Weight	242.2915
SMILES	CC1=CC=C(S(OCC2COC2)(=O)=O)C=C1
Synonyms	1395417-57-8, oxetan-3-ylmethyl 4-methylbenzenesulfonate, oxetan-3-ylmethyl 4-methylbenzene-1-sulfonate, AK173746, SCHEMBL12097863, DZDXQYOMYPRXBA-UHFFFAOYSA-N, KS-000005MT, MFCD27987281, AKOS025396151, ZINC146021091, DS-8524, FCH3133341, oxetan-3-ylmethyl-4-methylbenzenesulfonate, oxetan-3-ylmethyl 4-methylbenzene sulfonate, CS-0048765,

Complexity	307
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	242.061g/mol
Formal Charge	0
Heavy Atom Count	16
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	242.289g/mol
Monoisotopic Mass	242.061g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	61A^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-P305+P351+P338
UN Code

Certificate of Analysis

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