Ethyl phenylmethanesulfonate

CAT: 0926-SBA45454-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-SBA45454-01Size:100 mg

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CAS Number

42454-54-6

MDL Number

MFCD30344755

Smiles

CCOS (=O) (=O) CC1=CC=CC=C1

Molecular Formula

C9H12O3S

Molecular Weight

200.26 g/mol

Controlled

Chemical Information

Ethyl phenylmethanesulfonate

CAS Number	42454-54-6
PubChem CID	21946613
IUPAC Name	ethyl phenylmethanesulfonate
Molecular Formula	C9H12O3S
Molecular Weight	200.26
XLogP	1.5
Topological Polar Surface Area	51.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	13
Formal Charge	0
Complexity	222

SMILES

CCOS(=O)(=O)CC1=CC=CC=C1

InChI

InChI=1S/C9H12O3S/c1-2-12-13(10,11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

InChIKey

ANNNGOUEZBONHD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 42454-54-6

CID: 21946613

Formula: C9H12O3S

MW: 200.26

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	200.26
XLogP3	1.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	200.05071541
Monoisotopic Mass	200.05071541
Topological Polar Surface Area	51.8 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	222
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

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Catalog	Name
OR1042420-01	Sodium phenylmethanesulfonate
sc-308848	2,4,6-Trichlorophenyl phenylmethanesulfonate
sc-335448	2,3,4,5,6-Pentafluorophenyl phenylmethanesulfonate
OR1003496-01	Ethyl ((2-[ethyl (methyl) aminio]ethyl) ) amine
TRC-E937355-2.5G	Ethyl Phthalyl Ethyl Glycolate
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RG-A261999-01	Ethyl Ethyl-D-Prolinate
OR1057866-01	Ethyl ethyl (methyl) carbamate
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449671-01	Ethyl Laurate (Ethyl Dodecanoate)