[3-chloro-4-(methylboranylidenemethylsulfonyl)phenyl]-phenylmethanone

C15H12BClO3S — CID 71197679

IUPAC[3-chloro-4-(methylboranylidenemethylsulfonyl)phenyl]-phenylmethanone
SMILESC/B=C/S(=O)(=O)c1ccc(C(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C15H12BClO3S/c1-16-10-21(19,20)14-8-7-12(9-13(14)17)15(18)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyULNPECORYHYZJZ-UHFFFAOYSA-N
MW318.59 g/mol
LogP2.86
Rot. Bonds4

About [3-chloro-4-(methylboranylidenemethylsulfonyl)phenyl]-phenylmethanone

[3-chloro-4-(methylboranylidenemethylsulfonyl)phenyl]-phenylmethanone (PubChem CID 71197679) has the molecular formula C15H12BClO3S and a molecular weight of 318.59 g/mol. Its IUPAC name is [3-chloro-4-(methylboranylidenemethylsulfonyl)phenyl]-phenylmethanone.

Molecular Properties

Compound Name[3-chloro-4-(methylboranylidenemethylsulfonyl)phenyl]-phenylmethanone
PubChem CID71197679
Molecular FormulaC15H12BClO3S
Molecular Weight318.59 g/mol
Exact Mass318.03
IUPAC Name[3-chloro-4-(methylboranylidenemethylsulfonyl)phenyl]-phenylmethanone
SMILESC/B=C/S(=O)(=O)c1ccc(C(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C15H12BClO3S/c1-16-10-21(19,20)14-8-7-12(9-13(14)17)15(18)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyULNPECORYHYZJZ-UHFFFAOYSA-N
XLogP2.86
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.59
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(methylboranylidenemethylsulfonyl)phenyl]-phenylmethanone?
The IUPAC name of [3-chloro-4-(methylboranylidenemethylsulfonyl)phenyl]-phenylmethanone (CID 71197679) is [3-chloro-4-(methylboranylidenemethylsulfonyl)phenyl]-phenylmethanone.
What is the SMILES notation for [3-chloro-4-(methylboranylidenemethylsulfonyl)phenyl]-phenylmethanone?
The canonical SMILES for [3-chloro-4-(methylboranylidenemethylsulfonyl)phenyl]-phenylmethanone is C/B=C/S(=O)(=O)c1ccc(C(=O)c2ccccc2)cc1Cl.
What is the InChIKey of [3-chloro-4-(methylboranylidenemethylsulfonyl)phenyl]-phenylmethanone?
The InChIKey is ULNPECORYHYZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BClO3S/c1-16-10-21(19,20)14-8-7-12(9-13(14)17)15(18)11-5-3-2-4-6-11/h2-10H,1H3.
What are the key properties of [3-chloro-4-(methylboranylidenemethylsulfonyl)phenyl]-phenylmethanone?
[3-chloro-4-(methylboranylidenemethylsulfonyl)phenyl]-phenylmethanone has a molecular weight of 318.59 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(methylboranylidenemethylsulfonyl)phenyl]-phenylmethanone is sourced from PubChem (CID 71197679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).