4-[carboxy(phenyl)methyl]sulfinylbenzoic acid

C15H12O5S — CID 3643906

IUPAC4-[carboxy(phenyl)methyl]sulfinylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)C(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C15H12O5S/c16-14(17)11-6-8-12(9-7-11)21(20)13(15(18)19)10-4-2-1-3-5-10/h1-9,13H,(H,16,17)(H,18,19)
InChIKeyQDVCQLJXXKLIRN-UHFFFAOYSA-N
MW304.32 g/mol
LogP2.32
Rot. Bonds5

About 4-[carboxy(phenyl)methyl]sulfinylbenzoic acid

4-[carboxy(phenyl)methyl]sulfinylbenzoic acid (PubChem CID 3643906) has the molecular formula C15H12O5S and a molecular weight of 304.32 g/mol. Its IUPAC name is 4-[carboxy(phenyl)methyl]sulfinylbenzoic acid.

Molecular Properties

Compound Name4-[carboxy(phenyl)methyl]sulfinylbenzoic acid
PubChem CID3643906
Molecular FormulaC15H12O5S
Molecular Weight304.32 g/mol
Exact Mass304.04
IUPAC Name4-[carboxy(phenyl)methyl]sulfinylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)C(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C15H12O5S/c16-14(17)11-6-8-12(9-7-11)21(20)13(15(18)19)10-4-2-1-3-5-10/h1-9,13H,(H,16,17)(H,18,19)
InChIKeyQDVCQLJXXKLIRN-UHFFFAOYSA-N
XLogP2.32
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[carboxy(phenyl)methyl]sulfinylbenzoic acid?
The IUPAC name of 4-[carboxy(phenyl)methyl]sulfinylbenzoic acid (CID 3643906) is 4-[carboxy(phenyl)methyl]sulfinylbenzoic acid.
What is the SMILES notation for 4-[carboxy(phenyl)methyl]sulfinylbenzoic acid?
The canonical SMILES for 4-[carboxy(phenyl)methyl]sulfinylbenzoic acid is O=C(O)c1ccc(S(=O)C(C(=O)O)c2ccccc2)cc1.
What is the InChIKey of 4-[carboxy(phenyl)methyl]sulfinylbenzoic acid?
The InChIKey is QDVCQLJXXKLIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O5S/c16-14(17)11-6-8-12(9-7-11)21(20)13(15(18)19)10-4-2-1-3-5-10/h1-9,13H,(H,16,17)(H,18,19).
What are the key properties of 4-[carboxy(phenyl)methyl]sulfinylbenzoic acid?
4-[carboxy(phenyl)methyl]sulfinylbenzoic acid has a molecular weight of 304.32 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[carboxy(phenyl)methyl]sulfinylbenzoic acid is sourced from PubChem (CID 3643906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).