(3S)-3-(benzenesulfonyl)-4-methoxybutan-2-one

C11H14O4S — CID 15939088

IUPAC(3S)-3-(benzenesulfonyl)-4-methoxybutan-2-one
SMILESCOC[C@@H](C(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14O4S/c1-9(12)11(8-15-2)16(13,14)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3/t11-/m0/s1
InChIKeyCWOPIDPRISTRAV-NSHDSACASA-N
MW242.30 g/mol
LogP1.06
Rot. Bonds5

About (3S)-3-(benzenesulfonyl)-4-methoxybutan-2-one

(3S)-3-(benzenesulfonyl)-4-methoxybutan-2-one (PubChem CID 15939088) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is (3S)-3-(benzenesulfonyl)-4-methoxybutan-2-one.

Molecular Properties

Compound Name(3S)-3-(benzenesulfonyl)-4-methoxybutan-2-one
PubChem CID15939088
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name(3S)-3-(benzenesulfonyl)-4-methoxybutan-2-one
SMILESCOC[C@@H](C(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14O4S/c1-9(12)11(8-15-2)16(13,14)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3/t11-/m0/s1
InChIKeyCWOPIDPRISTRAV-NSHDSACASA-N
XLogP1.06
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S)-3-(benzenesulfonyl)-4-methoxybutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-one
CID 14913003
(2R)-2-(benzenesulfonyl)butanoic acid
CID 92981674
2-(benzenesulfonyl)-4-ethenoxybutanoic acid
CID 59550034
2-(2-fluorophenyl)sulfonyl-3-methoxypropanoic acid
CID 103224424
2-(benzenesulfonyl)-N-(2-methoxyethyl)propanamide
CID 47119405
1-(benzenesulfonyl)-N-(2-methoxyethyl)ethanamine;oxalic acid
CID 14050282
2-(3,4-difluorophenyl)sulfonyl-3-methoxypropanoic acid
CID 103224429
1-(benzenesulfonyl)-3-methoxypropan-2-ol
CID 107508907
methyl 2,5-bis(benzenesulfonyl)pentanoate
CID 57236804
[(E)-5-chloro-6-methoxy-2-methylhex-2-enyl]sulfonylbenzene
CID 13198641
2-(benzenesulfonyl)-1-(4-methoxyphenyl)butan-1-one
CID 10734330
2-(benzenesulfonyl)-4-hydroxybutanoic acid
CID 135331065

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(benzenesulfonyl)-4-methoxybutan-2-one?
The IUPAC name of (3S)-3-(benzenesulfonyl)-4-methoxybutan-2-one (CID 15939088) is (3S)-3-(benzenesulfonyl)-4-methoxybutan-2-one.
What is the SMILES notation for (3S)-3-(benzenesulfonyl)-4-methoxybutan-2-one?
The canonical SMILES for (3S)-3-(benzenesulfonyl)-4-methoxybutan-2-one is COC[C@@H](C(C)=O)S(=O)(=O)c1ccccc1.
What is the InChIKey of (3S)-3-(benzenesulfonyl)-4-methoxybutan-2-one?
The InChIKey is CWOPIDPRISTRAV-NSHDSACASA-N. The full InChI is InChI=1S/C11H14O4S/c1-9(12)11(8-15-2)16(13,14)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-3-(benzenesulfonyl)-4-methoxybutan-2-one?
(3S)-3-(benzenesulfonyl)-4-methoxybutan-2-one has a molecular weight of 242.30 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(benzenesulfonyl)-4-methoxybutan-2-one is sourced from PubChem (CID 15939088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).