Methyl benzene sulfonate

CAT: 0063-90031782Size: 100 mLDry Ice: NoHazardous: No

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CAT#:0063-90031782Size:100 mL

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CAS Number

80-18-2

Chemical Information

Methyl benzenesulfonate

CAS Number	80-18-2
PubChem CID	6630
IUPAC Name	methyl benzenesulfonate
Molecular Formula	C7H8O3S
Molecular Weight	172.20
XLogP	1.2
Topological Polar Surface Area	51.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	11
Formal Charge	0
Complexity	196

SMILES

COS(=O)(=O)C1=CC=CC=C1

InChI

InChI=1S/C7H8O3S/c1-10-11(8,9)7-5-3-2-4-6-7/h2-6H,1H3

InChIKey

CZXGXYBOQYQXQD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 80-18-2

CID: 6630

Formula: C7H8O3S

MW: 172.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	172.20
XLogP3	1.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	172.01941529
Monoisotopic Mass	172.01941529
Topological Polar Surface Area	51.8 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	196
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
90032864	Benzene
90032864-100ml	Benzene
87866266	Barium diphenylamine-4-sulfonate
87866266-25g	Barium diphenylamine-4-sulfonate
89991356	Sodium C14-16 olefin sulfonate
89991356-100g	Sodium C14-16 olefin sulfonate
35395584	(1,2-Dibromoethyl) benzene
35395584-100g	(1,2-Dibromoethyl) benzene
90023528	Benzene SH HPLC grade
10430066-01	Dibenzylphosphorochloridate 10% w/v solution in benzene

Catalog	Name
UFC04054-01	Sodium 2-[ (diethylamino) methyl]benzene-1-sulfonate
916009	PROPARGYL BENZENE SULFONATE
PC108608-01	Pf562271 Benzene Sulfonate
GTR19258701-01	Paeoniflorin-6′-O-benzene sulfonate
AR-P31711-01	Pioglitazone Methyl Sulfonate
TRC-M223875-1G	Methyl Pyridine Sulfonate
YCA50614-01	Sodium 4- (hydroxymethyl) benzene-1-sulfonate
GBA91067-01	Sodium 2- (hydroxymethyl) benzene-1-sulfonate
FAA13852-01	Methyl naphthalene-1-sulfonate
AR-F01107-01	Methyl isoquinoline-8-sulfonate