3-(4-hydroxybenzoyl)benzenesulfinate

C13H9O4S- — CID 174290767

IUPAC3-(4-hydroxybenzoyl)benzenesulfinate
SMILESO=C(c1ccc(O)cc1)c1cccc(S(=O)[O-])c1
InChIInChI=1S/C13H10O4S/c14-11-6-4-9(5-7-11)13(15)10-2-1-3-12(8-10)18(16)17/h1-8,14H,(H,16,17)/p-1
InChIKeyWVOIKFOPLHNYGX-UHFFFAOYSA-M
MW261.28 g/mol
LogP1.86
Rot. Bonds3

About 3-(4-hydroxybenzoyl)benzenesulfinate

3-(4-hydroxybenzoyl)benzenesulfinate (PubChem CID 174290767) has the molecular formula C13H9O4S- and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-(4-hydroxybenzoyl)benzenesulfinate.

Molecular Properties

Compound Name3-(4-hydroxybenzoyl)benzenesulfinate
PubChem CID174290767
Molecular FormulaC13H9O4S-
Molecular Weight261.28 g/mol
Exact Mass261.02
IUPAC Name3-(4-hydroxybenzoyl)benzenesulfinate
SMILESO=C(c1ccc(O)cc1)c1cccc(S(=O)[O-])c1
InChIInChI=1S/C13H10O4S/c14-11-6-4-9(5-7-11)13(15)10-2-1-3-12(8-10)18(16)17/h1-8,14H,(H,16,17)/p-1
InChIKeyWVOIKFOPLHNYGX-UHFFFAOYSA-M
XLogP1.86
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-carboxybenzenesulfinate;tungsten
CID 58105249
3-carbamoylbenzenesulfinate
CID 90016444
(3,4-dihydroxyphenyl)-(3-hydroxyphenyl)methanone;(3,4-dihydroxyphenyl)-(4-hydroxyphenyl)methanone
CID 19931686
3-(3-sulfinobenzoyl)benzenesulfinic acid
CID 57198965
(4-hydroxyphenyl)-(3-methylphenyl)methanone
CID 22132621
(4-hydroxyphenyl)-phenylmethanone
CID 139062648
[4-(4-hydroxyphenoxy)phenyl]-(3-hydroxyphenyl)methanone
CID 86171733
acetic acid;(3-hydroxyphenyl)-[4-(4-hydroxyphenyl)phenyl]methanone
CID 86741070
4-[3-(4-carboxybenzoyl)benzoyl]benzoic acid
CID 22561490
(3,4-dichlorophenyl)-(3-hydroxyphenyl)methanone
CID 12639783
(3,4-dihydroxyphenyl)-(3-hydroxyphenyl)methanone
CID 19931688
3-[(3,4,5-trifluorophenyl)carbamoyl]benzenesulfinate
CID 123569358

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybenzoyl)benzenesulfinate?
The IUPAC name of 3-(4-hydroxybenzoyl)benzenesulfinate (CID 174290767) is 3-(4-hydroxybenzoyl)benzenesulfinate.
What is the SMILES notation for 3-(4-hydroxybenzoyl)benzenesulfinate?
The canonical SMILES for 3-(4-hydroxybenzoyl)benzenesulfinate is O=C(c1ccc(O)cc1)c1cccc(S(=O)[O-])c1.
What is the InChIKey of 3-(4-hydroxybenzoyl)benzenesulfinate?
The InChIKey is WVOIKFOPLHNYGX-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H10O4S/c14-11-6-4-9(5-7-11)13(15)10-2-1-3-12(8-10)18(16)17/h1-8,14H,(H,16,17)/p-1.
What are the key properties of 3-(4-hydroxybenzoyl)benzenesulfinate?
3-(4-hydroxybenzoyl)benzenesulfinate has a molecular weight of 261.28 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybenzoyl)benzenesulfinate is sourced from PubChem (CID 174290767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).