2-(4-bromophenyl)-2-oxo-1-phenylethanesulfinic acid

C14H11BrO3S — CID 57085057

IUPAC2-(4-bromophenyl)-2-oxo-1-phenylethanesulfinic acid
SMILESO=C(c1ccc(Br)cc1)C(c1ccccc1)S(=O)O
InChIInChI=1S/C14H11BrO3S/c15-12-8-6-10(7-9-12)13(16)14(19(17)18)11-4-2-1-3-5-11/h1-9,14H,(H,17,18)
InChIKeyQCBVQDSPYJUEJT-UHFFFAOYSA-N
MW339.21 g/mol
LogP3.59
Rot. Bonds4

About 2-(4-bromophenyl)-2-oxo-1-phenylethanesulfinic acid

2-(4-bromophenyl)-2-oxo-1-phenylethanesulfinic acid (PubChem CID 57085057) has the molecular formula C14H11BrO3S and a molecular weight of 339.21 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-oxo-1-phenylethanesulfinic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-oxo-1-phenylethanesulfinic acid
PubChem CID57085057
Molecular FormulaC14H11BrO3S
Molecular Weight339.21 g/mol
Exact Mass337.96
IUPAC Name2-(4-bromophenyl)-2-oxo-1-phenylethanesulfinic acid
SMILESO=C(c1ccc(Br)cc1)C(c1ccccc1)S(=O)O
InChIInChI=1S/C14H11BrO3S/c15-12-8-6-10(7-9-12)13(16)14(19(17)18)11-4-2-1-3-5-11/h1-9,14H,(H,17,18)
InChIKeyQCBVQDSPYJUEJT-UHFFFAOYSA-N
XLogP3.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 53.59
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

1,4-bis(4-bromophenyl)-2,3-diphenylbutane-1,4-dione
CID 134852094
2-(benzenesulfinyl)-1,2-diphenylethanone
CID 11131014
N-[(1S)-2-(4-bromophenyl)-2-oxo-1-phenylethyl]benzamide
CID 6991228
3-chloro-2-oxo-1-phenylpropane-1-sulfinic acid
CID 57023511
1-(4-bromophenyl)-2-tert-butylsulfinylpropan-1-one
CID 64640875
2-[(4-bromobenzoyl)amino]-2-phenylacetic acid
CID 16776362
1-(4-bromophenyl)-3-phenylbutan-1-one
CID 143974800
1-(4-bromophenyl)-3-phenyl-2-piperidin-1-ylpropan-1-one
CID 4317335
[3-(4-bromophenyl)-3-oxo-1-phenylpropyl] sulfite
CID 91025457
N-[(4-bromophenyl)-phenylmethyl]-4-fluorobenzamide
CID 2953170
N-[(R)-(4-bromophenyl)-phenylmethyl]-4-fluorobenzamide
CID 2203223
4-(4-bromophenyl)-2-methyl-1-phenylbutane-1,4-dione
CID 173018498

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-oxo-1-phenylethanesulfinic acid?
The IUPAC name of 2-(4-bromophenyl)-2-oxo-1-phenylethanesulfinic acid (CID 57085057) is 2-(4-bromophenyl)-2-oxo-1-phenylethanesulfinic acid.
What is the SMILES notation for 2-(4-bromophenyl)-2-oxo-1-phenylethanesulfinic acid?
The canonical SMILES for 2-(4-bromophenyl)-2-oxo-1-phenylethanesulfinic acid is O=C(c1ccc(Br)cc1)C(c1ccccc1)S(=O)O.
What is the InChIKey of 2-(4-bromophenyl)-2-oxo-1-phenylethanesulfinic acid?
The InChIKey is QCBVQDSPYJUEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO3S/c15-12-8-6-10(7-9-12)13(16)14(19(17)18)11-4-2-1-3-5-11/h1-9,14H,(H,17,18).
What are the key properties of 2-(4-bromophenyl)-2-oxo-1-phenylethanesulfinic acid?
2-(4-bromophenyl)-2-oxo-1-phenylethanesulfinic acid has a molecular weight of 339.21 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-oxo-1-phenylethanesulfinic acid is sourced from PubChem (CID 57085057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).