2-(4-phenylsulfanylphenyl)sulfonylacetic acid

C14H12O4S2 — CID 515133

IUPAC2-(4-phenylsulfanylphenyl)sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C14H12O4S2/c15-14(16)10-20(17,18)13-8-6-12(7-9-13)19-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16)
InChIKeySCYSEOZOADWASH-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.70
Rot. Bonds5

About 2-(4-phenylsulfanylphenyl)sulfonylacetic acid

2-(4-phenylsulfanylphenyl)sulfonylacetic acid (PubChem CID 515133) has the molecular formula C14H12O4S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-(4-phenylsulfanylphenyl)sulfonylacetic acid.

Molecular Properties

Compound Name2-(4-phenylsulfanylphenyl)sulfonylacetic acid
PubChem CID515133
Molecular FormulaC14H12O4S2
Molecular Weight308.38 g/mol
Exact Mass308.02
IUPAC Name2-(4-phenylsulfanylphenyl)sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C14H12O4S2/c15-14(16)10-20(17,18)13-8-6-12(7-9-13)19-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16)
InChIKeySCYSEOZOADWASH-UHFFFAOYSA-N
XLogP2.70
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylsulfanylphenyl)sulfonylacetic acid?
The IUPAC name of 2-(4-phenylsulfanylphenyl)sulfonylacetic acid (CID 515133) is 2-(4-phenylsulfanylphenyl)sulfonylacetic acid.
What is the SMILES notation for 2-(4-phenylsulfanylphenyl)sulfonylacetic acid?
The canonical SMILES for 2-(4-phenylsulfanylphenyl)sulfonylacetic acid is O=C(O)CS(=O)(=O)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of 2-(4-phenylsulfanylphenyl)sulfonylacetic acid?
The InChIKey is SCYSEOZOADWASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4S2/c15-14(16)10-20(17,18)13-8-6-12(7-9-13)19-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16).
What are the key properties of 2-(4-phenylsulfanylphenyl)sulfonylacetic acid?
2-(4-phenylsulfanylphenyl)sulfonylacetic acid has a molecular weight of 308.38 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylsulfanylphenyl)sulfonylacetic acid is sourced from PubChem (CID 515133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).