2-[4-[4-(carboxymethylsulfanyl)phenyl]sulfonylphenyl]sulfanylacetic acid

C16H14O6S3 — CID 13263035

IUPAC2-[4-[4-(carboxymethylsulfanyl)phenyl]sulfonylphenyl]sulfanylacetic acid
SMILESO=C(O)CSc1ccc(S(=O)(=O)c2ccc(SCC(=O)O)cc2)cc1
InChIInChI=1S/C16H14O6S3/c17-15(18)9-23-11-1-5-13(6-2-11)25(21,22)14-7-3-12(4-8-14)24-10-16(19)20/h1-8H,9-10H2,(H,17,18)(H,19,20)
InChIKeyXDRIWIDIEWPOIL-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.87
Rot. Bonds8

About 2-[4-[4-(carboxymethylsulfanyl)phenyl]sulfonylphenyl]sulfanylacetic acid

2-[4-[4-(carboxymethylsulfanyl)phenyl]sulfonylphenyl]sulfanylacetic acid (PubChem CID 13263035) has the molecular formula C16H14O6S3 and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[4-[4-(carboxymethylsulfanyl)phenyl]sulfonylphenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[4-(carboxymethylsulfanyl)phenyl]sulfonylphenyl]sulfanylacetic acid
PubChem CID13263035
Molecular FormulaC16H14O6S3
Molecular Weight398.48 g/mol
Exact Mass398.00
IUPAC Name2-[4-[4-(carboxymethylsulfanyl)phenyl]sulfonylphenyl]sulfanylacetic acid
SMILESO=C(O)CSc1ccc(S(=O)(=O)c2ccc(SCC(=O)O)cc2)cc1
InChIInChI=1S/C16H14O6S3/c17-15(18)9-23-11-1-5-13(6-2-11)25(21,22)14-7-3-12(4-8-14)24-10-16(19)20/h1-8H,9-10H2,(H,17,18)(H,19,20)
InChIKeyXDRIWIDIEWPOIL-UHFFFAOYSA-N
XLogP2.87
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(carboxymethylsulfanyl)phenyl]sulfonylphenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-[4-(carboxymethylsulfanyl)phenyl]sulfonylphenyl]sulfanylacetic acid (CID 13263035) is 2-[4-[4-(carboxymethylsulfanyl)phenyl]sulfonylphenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[4-(carboxymethylsulfanyl)phenyl]sulfonylphenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[4-(carboxymethylsulfanyl)phenyl]sulfonylphenyl]sulfanylacetic acid is O=C(O)CSc1ccc(S(=O)(=O)c2ccc(SCC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[4-(carboxymethylsulfanyl)phenyl]sulfonylphenyl]sulfanylacetic acid?
The InChIKey is XDRIWIDIEWPOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6S3/c17-15(18)9-23-11-1-5-13(6-2-11)25(21,22)14-7-3-12(4-8-14)24-10-16(19)20/h1-8H,9-10H2,(H,17,18)(H,19,20).
What are the key properties of 2-[4-[4-(carboxymethylsulfanyl)phenyl]sulfonylphenyl]sulfanylacetic acid?
2-[4-[4-(carboxymethylsulfanyl)phenyl]sulfonylphenyl]sulfanylacetic acid has a molecular weight of 398.48 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(carboxymethylsulfanyl)phenyl]sulfonylphenyl]sulfanylacetic acid is sourced from PubChem (CID 13263035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).