(4-benzoyl-3-chlorophenyl)methanesulfinic acid

C14H11ClO3S — CID 174403864

IUPAC(4-benzoyl-3-chlorophenyl)methanesulfinic acid
SMILESO=C(c1ccccc1)c1ccc(CS(=O)O)cc1Cl
InChIInChI=1S/C14H11ClO3S/c15-13-8-10(9-19(17)18)6-7-12(13)14(16)11-4-2-1-3-5-11/h1-8H,9H2,(H,17,18)
InChIKeyHCVODHQIHPUXJU-UHFFFAOYSA-N
MW294.76 g/mol
LogP3.29
Rot. Bonds4

About (4-benzoyl-3-chlorophenyl)methanesulfinic acid

(4-benzoyl-3-chlorophenyl)methanesulfinic acid (PubChem CID 174403864) has the molecular formula C14H11ClO3S and a molecular weight of 294.76 g/mol. Its IUPAC name is (4-benzoyl-3-chlorophenyl)methanesulfinic acid.

Molecular Properties

Compound Name(4-benzoyl-3-chlorophenyl)methanesulfinic acid
PubChem CID174403864
Molecular FormulaC14H11ClO3S
Molecular Weight294.76 g/mol
Exact Mass294.01
IUPAC Name(4-benzoyl-3-chlorophenyl)methanesulfinic acid
SMILESO=C(c1ccccc1)c1ccc(CS(=O)O)cc1Cl
InChIInChI=1S/C14H11ClO3S/c15-13-8-10(9-19(17)18)6-7-12(13)14(16)11-4-2-1-3-5-11/h1-8H,9H2,(H,17,18)
InChIKeyHCVODHQIHPUXJU-UHFFFAOYSA-N
XLogP3.29
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-chlorophenyl)-phenylmethanone;diphenylmethanone
CID 157388336
4-benzyl-2-chlorobenzoic acid
CID 150746352
(2-chloro-4-pyrrol-1-ylphenyl)-phenylmethanone
CID 175257797
4-[(4-carboxy-3-chlorophenyl)methyl]-2-chlorobenzoic acid
CID 19980721
[4-(3-carbamoyl-5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-chlorophenyl]methanesulfinic acid
CID 174302581
(4-benzyl-2-hydroxyphenyl)-phenylmethanone
CID 135369978
(2-chloro-4,5-diethoxyphenyl)-phenylmethanone
CID 43340750
[2,4-bis(bromomethyl)phenyl]-phenylmethanone
CID 171474668
2-(3-chloro-4-fluorophenyl)-1-phenylethanone
CID 67471302
(3-benzoyl-4-chlorophenyl)-(4-chlorophenyl)methanone
CID 18951954
3-(2-benzoyl-5-chlorophenyl)propanamide
CID 19903203
(5-benzoyl-2,6-dimethyl-3-pyridinyl)-phenylmethanone
CID 827958

Frequently Asked Questions

What is the IUPAC name of (4-benzoyl-3-chlorophenyl)methanesulfinic acid?
The IUPAC name of (4-benzoyl-3-chlorophenyl)methanesulfinic acid (CID 174403864) is (4-benzoyl-3-chlorophenyl)methanesulfinic acid.
What is the SMILES notation for (4-benzoyl-3-chlorophenyl)methanesulfinic acid?
The canonical SMILES for (4-benzoyl-3-chlorophenyl)methanesulfinic acid is O=C(c1ccccc1)c1ccc(CS(=O)O)cc1Cl.
What is the InChIKey of (4-benzoyl-3-chlorophenyl)methanesulfinic acid?
The InChIKey is HCVODHQIHPUXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO3S/c15-13-8-10(9-19(17)18)6-7-12(13)14(16)11-4-2-1-3-5-11/h1-8H,9H2,(H,17,18).
What are the key properties of (4-benzoyl-3-chlorophenyl)methanesulfinic acid?
(4-benzoyl-3-chlorophenyl)methanesulfinic acid has a molecular weight of 294.76 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoyl-3-chlorophenyl)methanesulfinic acid is sourced from PubChem (CID 174403864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).