(1R,2R,3R)-3-(benzenesulfonyl)-2-methylbicyclo[1.1.0]butane-1-carboxylic acid

C12H12O4S — CID 14320205

IUPAC(1R,2R,3R)-3-(benzenesulfonyl)-2-methylbicyclo[1.1.0]butane-1-carboxylic acid
SMILESC[C@@H]1[C@@]2(C(=O)O)C[C@@]12S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H12O4S/c1-8-11(10(13)14)7-12(8,11)17(15,16)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,14)/t8-,11-,12-/m1/s1
InChIKeyKVSANNINDBQNAE-GGZOMVNGSA-N
MW252.29 g/mol
LogP1.32
Rot. Bonds3

About (1R,2R,3R)-3-(benzenesulfonyl)-2-methylbicyclo[1.1.0]butane-1-carboxylic acid

(1R,2R,3R)-3-(benzenesulfonyl)-2-methylbicyclo[1.1.0]butane-1-carboxylic acid (PubChem CID 14320205) has the molecular formula C12H12O4S and a molecular weight of 252.29 g/mol. Its IUPAC name is (1R,2R,3R)-3-(benzenesulfonyl)-2-methylbicyclo[1.1.0]butane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R)-3-(benzenesulfonyl)-2-methylbicyclo[1.1.0]butane-1-carboxylic acid
PubChem CID14320205
Molecular FormulaC12H12O4S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Name(1R,2R,3R)-3-(benzenesulfonyl)-2-methylbicyclo[1.1.0]butane-1-carboxylic acid
SMILESC[C@@H]1[C@@]2(C(=O)O)C[C@@]12S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H12O4S/c1-8-11(10(13)14)7-12(8,11)17(15,16)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,14)/t8-,11-,12-/m1/s1
InChIKeyKVSANNINDBQNAE-GGZOMVNGSA-N
XLogP1.32
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(benzenesulfonyl)bicyclo[1.1.0]butane-1-carboxylic acid
CID 14320196
1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]-2-methylpropan-1-one
CID 102122715
[(1R,2R)-2-(benzenesulfonyl)-1,2-dimethylcyclopropyl]sulfonylbenzene
CID 102329624
1-(benzenesulfonyl)cyclopropan-1-ol
CID 24799052
(1S,2S,5R,6R)-1,2-bis(benzenesulfonyl)tricyclo[4.2.0.02,5]octane
CID 11090383
1-(benzenesulfonyl)-3-methylbicyclo[1.1.1]pentane
CID 45097762
1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]octan-1-one
CID 102122716
1-[1-(benzenesulfonyl)cyclobutyl]ethanone
CID 115042670
methyl 4-(benzenesulfonyl)bicyclo[2.2.2]octane-1-carboxylate
CID 59868052
methyl 1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carboxylate
CID 122208591
2-[1-(benzenesulfonyl)cyclopropanecarbonyl]oxyethyl 1-(benzenesulfonyl)cyclopropane-1-carboxylate
CID 118199306
methyl 1-[4-(1-methoxycarbonyl-2-methylcyclopropyl)sulfonylphenyl]sulfonyl-2-methylcyclopropane-1-carboxylate
CID 118199289

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-3-(benzenesulfonyl)-2-methylbicyclo[1.1.0]butane-1-carboxylic acid?
The IUPAC name of (1R,2R,3R)-3-(benzenesulfonyl)-2-methylbicyclo[1.1.0]butane-1-carboxylic acid (CID 14320205) is (1R,2R,3R)-3-(benzenesulfonyl)-2-methylbicyclo[1.1.0]butane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,3R)-3-(benzenesulfonyl)-2-methylbicyclo[1.1.0]butane-1-carboxylic acid?
The canonical SMILES for (1R,2R,3R)-3-(benzenesulfonyl)-2-methylbicyclo[1.1.0]butane-1-carboxylic acid is C[C@@H]1[C@@]2(C(=O)O)C[C@@]12S(=O)(=O)c1ccccc1.
What is the InChIKey of (1R,2R,3R)-3-(benzenesulfonyl)-2-methylbicyclo[1.1.0]butane-1-carboxylic acid?
The InChIKey is KVSANNINDBQNAE-GGZOMVNGSA-N. The full InChI is InChI=1S/C12H12O4S/c1-8-11(10(13)14)7-12(8,11)17(15,16)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,14)/t8-,11-,12-/m1/s1.
What are the key properties of (1R,2R,3R)-3-(benzenesulfonyl)-2-methylbicyclo[1.1.0]butane-1-carboxylic acid?
(1R,2R,3R)-3-(benzenesulfonyl)-2-methylbicyclo[1.1.0]butane-1-carboxylic acid has a molecular weight of 252.29 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-3-(benzenesulfonyl)-2-methylbicyclo[1.1.0]butane-1-carboxylic acid is sourced from PubChem (CID 14320205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).