1-[(1S,2R)-2-(4-methylphenyl)sulfonylcyclopropyl]ethanone

C12H14O3S — CID 70970046

IUPAC1-[(1S,2R)-2-(4-methylphenyl)sulfonylcyclopropyl]ethanone
SMILESCC(=O)[C@@H]1C[C@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H14O3S/c1-8-3-5-10(6-4-8)16(14,15)12-7-11(12)9(2)13/h3-6,11-12H,7H2,1-2H3/t11-,12+/m0/s1
InChIKeyXORZWCSSHDAXMT-NWDGAFQWSA-N
MW238.31 g/mol
LogP1.75
Rot. Bonds3

About 1-[(1S,2R)-2-(4-methylphenyl)sulfonylcyclopropyl]ethanone

1-[(1S,2R)-2-(4-methylphenyl)sulfonylcyclopropyl]ethanone (PubChem CID 70970046) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is 1-[(1S,2R)-2-(4-methylphenyl)sulfonylcyclopropyl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R)-2-(4-methylphenyl)sulfonylcyclopropyl]ethanone
PubChem CID70970046
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name1-[(1S,2R)-2-(4-methylphenyl)sulfonylcyclopropyl]ethanone
SMILESCC(=O)[C@@H]1C[C@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H14O3S/c1-8-3-5-10(6-4-8)16(14,15)12-7-11(12)9(2)13/h3-6,11-12H,7H2,1-2H3/t11-,12+/m0/s1
InChIKeyXORZWCSSHDAXMT-NWDGAFQWSA-N
XLogP1.75
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-(4-methylphenyl)sulfonylcyclopropyl]ethanone?
The IUPAC name of 1-[(1S,2R)-2-(4-methylphenyl)sulfonylcyclopropyl]ethanone (CID 70970046) is 1-[(1S,2R)-2-(4-methylphenyl)sulfonylcyclopropyl]ethanone.
What is the SMILES notation for 1-[(1S,2R)-2-(4-methylphenyl)sulfonylcyclopropyl]ethanone?
The canonical SMILES for 1-[(1S,2R)-2-(4-methylphenyl)sulfonylcyclopropyl]ethanone is CC(=O)[C@@H]1C[C@H]1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(1S,2R)-2-(4-methylphenyl)sulfonylcyclopropyl]ethanone?
The InChIKey is XORZWCSSHDAXMT-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H14O3S/c1-8-3-5-10(6-4-8)16(14,15)12-7-11(12)9(2)13/h3-6,11-12H,7H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of 1-[(1S,2R)-2-(4-methylphenyl)sulfonylcyclopropyl]ethanone?
1-[(1S,2R)-2-(4-methylphenyl)sulfonylcyclopropyl]ethanone has a molecular weight of 238.31 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-(4-methylphenyl)sulfonylcyclopropyl]ethanone is sourced from PubChem (CID 70970046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).