3-(3-sulfinobenzoyl)benzenesulfinic acid

C13H10O5S2 — CID 57198965

IUPAC3-(3-sulfinobenzoyl)benzenesulfinic acid
SMILESO=C(c1cccc(S(=O)O)c1)c1cccc(S(=O)O)c1
InChIInChI=1S/C13H10O5S2/c14-13(9-3-1-5-11(7-9)19(15)16)10-4-2-6-12(8-10)20(17)18/h1-8H,(H,15,16)(H,17,18)
InChIKeyAOBJJJTUTBGZTH-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.08
Rot. Bonds4

About 3-(3-sulfinobenzoyl)benzenesulfinic acid

3-(3-sulfinobenzoyl)benzenesulfinic acid (PubChem CID 57198965) has the molecular formula C13H10O5S2 and a molecular weight of 310.35 g/mol. Its IUPAC name is 3-(3-sulfinobenzoyl)benzenesulfinic acid.

Molecular Properties

Compound Name3-(3-sulfinobenzoyl)benzenesulfinic acid
PubChem CID57198965
Molecular FormulaC13H10O5S2
Molecular Weight310.35 g/mol
Exact Mass310.00
IUPAC Name3-(3-sulfinobenzoyl)benzenesulfinic acid
SMILESO=C(c1cccc(S(=O)O)c1)c1cccc(S(=O)O)c1
InChIInChI=1S/C13H10O5S2/c14-13(9-3-1-5-11(7-9)19(15)16)10-4-2-6-12(8-10)20(17)18/h1-8H,(H,15,16)(H,17,18)
InChIKeyAOBJJJTUTBGZTH-UHFFFAOYSA-N
XLogP2.08
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxybenzoyl)benzenesulfinate
CID 174290767
4-[3-(4-carboxybenzoyl)benzoyl]benzoic acid
CID 22561490
3-(3-carboxybenzoyl)benzoic acid
CID 754396
benzenesulfinic acid;copper
CID 131882722
3-carboxybenzenesulfinate;tungsten
CID 58105249
CID 53444038
CID 53444038
3-carbamoylbenzenesulfinate
CID 90016444
5-sulfinobenzene-1,3-dicarboxylic acid
CID 18521193
(3-benzoylphenyl)-phenylmethanone;ethane
CID 145125865
bis(3-methylphenyl)methanone
CID 17848
3-(3-carbonofluoridoylbenzoyl)benzoyl fluoride
CID 155435077
CID 66692277
CID 66692277

Frequently Asked Questions

What is the IUPAC name of 3-(3-sulfinobenzoyl)benzenesulfinic acid?
The IUPAC name of 3-(3-sulfinobenzoyl)benzenesulfinic acid (CID 57198965) is 3-(3-sulfinobenzoyl)benzenesulfinic acid.
What is the SMILES notation for 3-(3-sulfinobenzoyl)benzenesulfinic acid?
The canonical SMILES for 3-(3-sulfinobenzoyl)benzenesulfinic acid is O=C(c1cccc(S(=O)O)c1)c1cccc(S(=O)O)c1.
What is the InChIKey of 3-(3-sulfinobenzoyl)benzenesulfinic acid?
The InChIKey is AOBJJJTUTBGZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O5S2/c14-13(9-3-1-5-11(7-9)19(15)16)10-4-2-6-12(8-10)20(17)18/h1-8H,(H,15,16)(H,17,18).
What are the key properties of 3-(3-sulfinobenzoyl)benzenesulfinic acid?
3-(3-sulfinobenzoyl)benzenesulfinic acid has a molecular weight of 310.35 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-sulfinobenzoyl)benzenesulfinic acid is sourced from PubChem (CID 57198965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).