benzylsulfonyl acetate

C9H10O4S — CID 18539477

IUPACbenzylsulfonyl acetate
SMILESCC(=O)OS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C9H10O4S/c1-8(10)13-14(11,12)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyLVGDEOXDOBTXBN-UHFFFAOYSA-N
MW214.24 g/mol
LogP1.08
Rot. Bonds3

About benzylsulfonyl acetate

benzylsulfonyl acetate (PubChem CID 18539477) has the molecular formula C9H10O4S and a molecular weight of 214.24 g/mol. Its IUPAC name is benzylsulfonyl acetate.

Molecular Properties

Compound Namebenzylsulfonyl acetate
PubChem CID18539477
Molecular FormulaC9H10O4S
Molecular Weight214.24 g/mol
Exact Mass214.03
IUPAC Namebenzylsulfonyl acetate
SMILESCC(=O)OS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C9H10O4S/c1-8(10)13-14(11,12)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyLVGDEOXDOBTXBN-UHFFFAOYSA-N
XLogP1.08
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

benzylsulfonyl 3-hydroxypropanoate
CID 171561770
methyl phenylmethanesulfonate;hydrochloride
CID 174842265
2-phenylethylcarbamoyl phenylmethanesulfonate
CID 174927101
(tetraethyl-λ5-phosphanyl) phenylmethanesulfonate
CID 141195623
(tetraphenyl-λ5-phosphanyl) phenylmethanesulfonate
CID 139767697
CID 87966251
CID 87966251
3-benzylsulfonylbutan-2-one
CID 64644087
(18F)fluoromethyl phenylmethanesulfonate
CID 172775641
sodium benzyl phenylmethanesulfonate
CID 22169271
2-methylprop-2-enoic acid;phenylmethanesulfonic acid
CID 160804699
benzylsulfonyloxymethylphosphonic acid
CID 87100261
benzylsulfonyl pentaneperoxoate
CID 87962044

Frequently Asked Questions

What is the IUPAC name of benzylsulfonyl acetate?
The IUPAC name of benzylsulfonyl acetate (CID 18539477) is benzylsulfonyl acetate.
What is the SMILES notation for benzylsulfonyl acetate?
The canonical SMILES for benzylsulfonyl acetate is CC(=O)OS(=O)(=O)Cc1ccccc1.
What is the InChIKey of benzylsulfonyl acetate?
The InChIKey is LVGDEOXDOBTXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S/c1-8(10)13-14(11,12)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3.
What are the key properties of benzylsulfonyl acetate?
benzylsulfonyl acetate has a molecular weight of 214.24 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzylsulfonyl acetate is sourced from PubChem (CID 18539477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).