1-[(1S,2E)-1-(benzenesulfonyl)-2-(chloromethylidene)cyclopropyl]ethanone

C12H11ClO3S — CID 139119216

IUPAC1-[(1S,2E)-1-(benzenesulfonyl)-2-(chloromethylidene)cyclopropyl]ethanone
SMILESCC(=O)[C@]1(S(=O)(=O)c2ccccc2)C/C1=C\Cl
InChIInChI=1S/C12H11ClO3S/c1-9(14)12(7-10(12)8-13)17(15,16)11-5-3-2-4-6-11/h2-6,8H,7H2,1H3/b10-8+/t12-/m1/s1
InChIKeyNQMTULWDYYYAGC-ZJNQMXKESA-N
MW270.74 g/mol
LogP2.31
Rot. Bonds3

About 1-[(1S,2E)-1-(benzenesulfonyl)-2-(chloromethylidene)cyclopropyl]ethanone

1-[(1S,2E)-1-(benzenesulfonyl)-2-(chloromethylidene)cyclopropyl]ethanone (PubChem CID 139119216) has the molecular formula C12H11ClO3S and a molecular weight of 270.74 g/mol. Its IUPAC name is 1-[(1S,2E)-1-(benzenesulfonyl)-2-(chloromethylidene)cyclopropyl]ethanone.

Molecular Properties

Compound Name1-[(1S,2E)-1-(benzenesulfonyl)-2-(chloromethylidene)cyclopropyl]ethanone
PubChem CID139119216
Molecular FormulaC12H11ClO3S
Molecular Weight270.74 g/mol
Exact Mass270.01
IUPAC Name1-[(1S,2E)-1-(benzenesulfonyl)-2-(chloromethylidene)cyclopropyl]ethanone
SMILESCC(=O)[C@]1(S(=O)(=O)c2ccccc2)C/C1=C\Cl
InChIInChI=1S/C12H11ClO3S/c1-9(14)12(7-10(12)8-13)17(15,16)11-5-3-2-4-6-11/h2-6,8H,7H2,1H3/b10-8+/t12-/m1/s1
InChIKeyNQMTULWDYYYAGC-ZJNQMXKESA-N
XLogP2.31
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.74
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2E)-1-(benzenesulfonyl)-2-(chloromethylidene)cyclopropyl]ethanone?
The IUPAC name of 1-[(1S,2E)-1-(benzenesulfonyl)-2-(chloromethylidene)cyclopropyl]ethanone (CID 139119216) is 1-[(1S,2E)-1-(benzenesulfonyl)-2-(chloromethylidene)cyclopropyl]ethanone.
What is the SMILES notation for 1-[(1S,2E)-1-(benzenesulfonyl)-2-(chloromethylidene)cyclopropyl]ethanone?
The canonical SMILES for 1-[(1S,2E)-1-(benzenesulfonyl)-2-(chloromethylidene)cyclopropyl]ethanone is CC(=O)[C@]1(S(=O)(=O)c2ccccc2)C/C1=C\Cl.
What is the InChIKey of 1-[(1S,2E)-1-(benzenesulfonyl)-2-(chloromethylidene)cyclopropyl]ethanone?
The InChIKey is NQMTULWDYYYAGC-ZJNQMXKESA-N. The full InChI is InChI=1S/C12H11ClO3S/c1-9(14)12(7-10(12)8-13)17(15,16)11-5-3-2-4-6-11/h2-6,8H,7H2,1H3/b10-8+/t12-/m1/s1.
What are the key properties of 1-[(1S,2E)-1-(benzenesulfonyl)-2-(chloromethylidene)cyclopropyl]ethanone?
1-[(1S,2E)-1-(benzenesulfonyl)-2-(chloromethylidene)cyclopropyl]ethanone has a molecular weight of 270.74 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2E)-1-(benzenesulfonyl)-2-(chloromethylidene)cyclopropyl]ethanone is sourced from PubChem (CID 139119216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).