4-(4-sulfinophenyl)benzoic acid

C13H10O4S — CID 66915219

IUPAC4-(4-sulfinophenyl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(S(=O)O)cc2)cc1
InChIInChI=1S/C13H10O4S/c14-13(15)11-3-1-9(2-4-11)10-5-7-12(8-6-10)18(16)17/h1-8H,(H,14,15)(H,16,17)
InChIKeyXALHONUCVOJOHN-UHFFFAOYSA-N
MW262.29 g/mol
LogP2.63
Rot. Bonds3

About 4-(4-sulfinophenyl)benzoic acid

4-(4-sulfinophenyl)benzoic acid (PubChem CID 66915219) has the molecular formula C13H10O4S and a molecular weight of 262.29 g/mol. Its IUPAC name is 4-(4-sulfinophenyl)benzoic acid.

Molecular Properties

Compound Name4-(4-sulfinophenyl)benzoic acid
PubChem CID66915219
Molecular FormulaC13H10O4S
Molecular Weight262.29 g/mol
Exact Mass262.03
IUPAC Name4-(4-sulfinophenyl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(S(=O)O)cc2)cc1
InChIInChI=1S/C13H10O4S/c14-13(15)11-3-1-9(2-4-11)10-5-7-12(8-6-10)18(16)17/h1-8H,(H,14,15)(H,16,17)
InChIKeyXALHONUCVOJOHN-UHFFFAOYSA-N
XLogP2.63
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-sulfinophenyl)benzoic acid?
The IUPAC name of 4-(4-sulfinophenyl)benzoic acid (CID 66915219) is 4-(4-sulfinophenyl)benzoic acid.
What is the SMILES notation for 4-(4-sulfinophenyl)benzoic acid?
The canonical SMILES for 4-(4-sulfinophenyl)benzoic acid is O=C(O)c1ccc(-c2ccc(S(=O)O)cc2)cc1.
What is the InChIKey of 4-(4-sulfinophenyl)benzoic acid?
The InChIKey is XALHONUCVOJOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O4S/c14-13(15)11-3-1-9(2-4-11)10-5-7-12(8-6-10)18(16)17/h1-8H,(H,14,15)(H,16,17).
What are the key properties of 4-(4-sulfinophenyl)benzoic acid?
4-(4-sulfinophenyl)benzoic acid has a molecular weight of 262.29 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-sulfinophenyl)benzoic acid is sourced from PubChem (CID 66915219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).