5-[3,4,5-tris(methylsulfanyl)phenyl]benzene-1,3-dicarboxylic acid

C17H16O4S3 — CID 141407003

IUPAC5-[3,4,5-tris(methylsulfanyl)phenyl]benzene-1,3-dicarboxylic acid
SMILESCSc1cc(-c2cc(C(=O)O)cc(C(=O)O)c2)cc(SC)c1SC
InChIInChI=1S/C17H16O4S3/c1-22-13-7-10(8-14(23-2)15(13)24-3)9-4-11(16(18)19)6-12(5-9)17(20)21/h4-8H,1-3H3,(H,18,19)(H,20,21)
InChIKeyXRVWGZHISGVPIY-UHFFFAOYSA-N
MW380.51 g/mol
LogP4.92
Rot. Bonds6

About 5-[3,4,5-tris(methylsulfanyl)phenyl]benzene-1,3-dicarboxylic acid

5-[3,4,5-tris(methylsulfanyl)phenyl]benzene-1,3-dicarboxylic acid (PubChem CID 141407003) has the molecular formula C17H16O4S3 and a molecular weight of 380.51 g/mol. Its IUPAC name is 5-[3,4,5-tris(methylsulfanyl)phenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[3,4,5-tris(methylsulfanyl)phenyl]benzene-1,3-dicarboxylic acid
PubChem CID141407003
Molecular FormulaC17H16O4S3
Molecular Weight380.51 g/mol
Exact Mass380.02
IUPAC Name5-[3,4,5-tris(methylsulfanyl)phenyl]benzene-1,3-dicarboxylic acid
SMILESCSc1cc(-c2cc(C(=O)O)cc(C(=O)O)c2)cc(SC)c1SC
InChIInChI=1S/C17H16O4S3/c1-22-13-7-10(8-14(23-2)15(13)24-3)9-4-11(16(18)19)6-12(5-9)17(20)21/h4-8H,1-3H3,(H,18,19)(H,20,21)
InChIKeyXRVWGZHISGVPIY-UHFFFAOYSA-N
XLogP4.92
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3,4,5-tris(methylsulfanyl)phenyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[3,4,5-tris(methylsulfanyl)phenyl]benzene-1,3-dicarboxylic acid (CID 141407003) is 5-[3,4,5-tris(methylsulfanyl)phenyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[3,4,5-tris(methylsulfanyl)phenyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[3,4,5-tris(methylsulfanyl)phenyl]benzene-1,3-dicarboxylic acid is CSc1cc(-c2cc(C(=O)O)cc(C(=O)O)c2)cc(SC)c1SC.
What is the InChIKey of 5-[3,4,5-tris(methylsulfanyl)phenyl]benzene-1,3-dicarboxylic acid?
The InChIKey is XRVWGZHISGVPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4S3/c1-22-13-7-10(8-14(23-2)15(13)24-3)9-4-11(16(18)19)6-12(5-9)17(20)21/h4-8H,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 5-[3,4,5-tris(methylsulfanyl)phenyl]benzene-1,3-dicarboxylic acid?
5-[3,4,5-tris(methylsulfanyl)phenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 380.51 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,4,5-tris(methylsulfanyl)phenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 141407003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).