ethenyl phenylmethanesulfonate

C9H10O3S — CID 54312072

IUPACethenyl phenylmethanesulfonate
SMILESC=COS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C9H10O3S/c1-2-12-13(10,11)8-9-6-4-3-5-7-9/h2-7H,1,8H2
InChIKeySLPCHCIQXJFYPY-UHFFFAOYSA-N
MW198.24 g/mol
LogP1.68
Rot. Bonds4

About ethenyl phenylmethanesulfonate

ethenyl phenylmethanesulfonate (PubChem CID 54312072) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is ethenyl phenylmethanesulfonate.

Molecular Properties

Compound Nameethenyl phenylmethanesulfonate
PubChem CID54312072
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Nameethenyl phenylmethanesulfonate
SMILESC=COS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C9H10O3S/c1-2-12-13(10,11)8-9-6-4-3-5-7-9/h2-7H,1,8H2
InChIKeySLPCHCIQXJFYPY-UHFFFAOYSA-N
XLogP1.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

sodium benzyl phenylmethanesulfonate
CID 22169271
ethenylsulfonylmethyl(113C)cyclohexatriene
CID 67499319
methyl phenylmethanesulfonate;hydrochloride
CID 174842265
(18F)fluoromethyl phenylmethanesulfonate
CID 172775641
(tetraphenyl-λ5-phosphanyl) phenylmethanesulfonate
CID 139767697
benzylsulfonylsulfanylsulfonylmethylbenzene
CID 68588123
[(E)-2-benzylsulfonylethenyl]sulfonylmethylbenzene
CID 6158098
1,3-dihydroisoindol-2-yl phenylmethanesulfonate
CID 141069223
CID 88835909
CID 88835909
benzylsulfonyl acetate
CID 18539477
(4-formylphenyl) phenylmethanesulfonate
CID 4172709
[2,3-bis(benzylsulfonyloxy)phenyl] phenylmethanesulfonate
CID 18625063

Frequently Asked Questions

What is the IUPAC name of ethenyl phenylmethanesulfonate?
The IUPAC name of ethenyl phenylmethanesulfonate (CID 54312072) is ethenyl phenylmethanesulfonate.
What is the SMILES notation for ethenyl phenylmethanesulfonate?
The canonical SMILES for ethenyl phenylmethanesulfonate is C=COS(=O)(=O)Cc1ccccc1.
What is the InChIKey of ethenyl phenylmethanesulfonate?
The InChIKey is SLPCHCIQXJFYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c1-2-12-13(10,11)8-9-6-4-3-5-7-9/h2-7H,1,8H2.
What are the key properties of ethenyl phenylmethanesulfonate?
ethenyl phenylmethanesulfonate has a molecular weight of 198.24 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl phenylmethanesulfonate is sourced from PubChem (CID 54312072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).