3-(benzenesulfonyl)bicyclo[1.1.0]butane-1-carboxylic acid

C11H10O4S — CID 14320196

IUPAC3-(benzenesulfonyl)bicyclo[1.1.0]butane-1-carboxylic acid
SMILESO=C(O)C12CC1(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C11H10O4S/c12-9(13)10-6-11(10,7-10)16(14,15)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)
InChIKeyHPDYJHFTSDBNEU-UHFFFAOYSA-N
MW238.26 g/mol
LogP1.08
Rot. Bonds3

About 3-(benzenesulfonyl)bicyclo[1.1.0]butane-1-carboxylic acid

3-(benzenesulfonyl)bicyclo[1.1.0]butane-1-carboxylic acid (PubChem CID 14320196) has the molecular formula C11H10O4S and a molecular weight of 238.26 g/mol. Its IUPAC name is 3-(benzenesulfonyl)bicyclo[1.1.0]butane-1-carboxylic acid.

Molecular Properties

Compound Name3-(benzenesulfonyl)bicyclo[1.1.0]butane-1-carboxylic acid
PubChem CID14320196
Molecular FormulaC11H10O4S
Molecular Weight238.26 g/mol
Exact Mass238.03
IUPAC Name3-(benzenesulfonyl)bicyclo[1.1.0]butane-1-carboxylic acid
SMILESO=C(O)C12CC1(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C11H10O4S/c12-9(13)10-6-11(10,7-10)16(14,15)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)
InChIKeyHPDYJHFTSDBNEU-UHFFFAOYSA-N
XLogP1.08
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2R,3R)-3-(benzenesulfonyl)-2-methylbicyclo[1.1.0]butane-1-carboxylic acid
CID 14320205
1-(benzenesulfonyl)cyclopropan-1-ol
CID 24799052
[(1R,2R)-2-(benzenesulfonyl)-1,2-dimethylcyclopropyl]sulfonylbenzene
CID 102329624
1-(benzenesulfonyl)-3-methylbicyclo[1.1.1]pentane
CID 45097762
1-[1-(benzenesulfonyl)cyclobutyl]ethanone
CID 115042670
[1-(benzenesulfonyl)cyclopentyl]sulfonylbenzene
CID 1380165
2-[1-(benzenesulfonyl)cyclopropanecarbonyl]oxyethyl 1-(benzenesulfonyl)cyclopropane-1-carboxylate
CID 118199306
benzenesulfonylbenzene;oxalic acid
CID 67897674
(3S,5S)-3-(benzenesulfonyl)-5-phenylpyrrolidine-3-carboxylic acid
CID 177493431
cis-(1S,2R)-1-amino-2-(benzenesulfonyl)cyclopropane-1-carboxylic acid
CID 99999201
cis-(1R,2S)-2-(benzenesulfonyl)-1,2-dimethylcyclohexan-1-ol
CID 899860
1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]-2-methylpropan-1-one
CID 102122715

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)bicyclo[1.1.0]butane-1-carboxylic acid?
The IUPAC name of 3-(benzenesulfonyl)bicyclo[1.1.0]butane-1-carboxylic acid (CID 14320196) is 3-(benzenesulfonyl)bicyclo[1.1.0]butane-1-carboxylic acid.
What is the SMILES notation for 3-(benzenesulfonyl)bicyclo[1.1.0]butane-1-carboxylic acid?
The canonical SMILES for 3-(benzenesulfonyl)bicyclo[1.1.0]butane-1-carboxylic acid is O=C(O)C12CC1(S(=O)(=O)c1ccccc1)C2.
What is the InChIKey of 3-(benzenesulfonyl)bicyclo[1.1.0]butane-1-carboxylic acid?
The InChIKey is HPDYJHFTSDBNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4S/c12-9(13)10-6-11(10,7-10)16(14,15)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13).
What are the key properties of 3-(benzenesulfonyl)bicyclo[1.1.0]butane-1-carboxylic acid?
3-(benzenesulfonyl)bicyclo[1.1.0]butane-1-carboxylic acid has a molecular weight of 238.26 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)bicyclo[1.1.0]butane-1-carboxylic acid is sourced from PubChem (CID 14320196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).