2,4,5-trifluoro-6-sulfanylbenzene-1,3-dicarboxylic acid

C8H3F3O4S — CID 14204942

IUPAC2,4,5-trifluoro-6-sulfanylbenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1c(F)c(F)c(S)c(C(=O)O)c1F
InChIInChI=1S/C8H3F3O4S/c9-3-1(7(12)13)4(10)5(11)6(16)2(3)8(14)15/h16H,(H,12,13)(H,14,15)
InChIKeyWEVBGIBEYWDISR-UHFFFAOYSA-N
MW252.17 g/mol
LogP1.79
Rot. Bonds2

About 2,4,5-trifluoro-6-sulfanylbenzene-1,3-dicarboxylic acid

2,4,5-trifluoro-6-sulfanylbenzene-1,3-dicarboxylic acid (PubChem CID 14204942) has the molecular formula C8H3F3O4S and a molecular weight of 252.17 g/mol. Its IUPAC name is 2,4,5-trifluoro-6-sulfanylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2,4,5-trifluoro-6-sulfanylbenzene-1,3-dicarboxylic acid
PubChem CID14204942
Molecular FormulaC8H3F3O4S
Molecular Weight252.17 g/mol
Exact Mass251.97
IUPAC Name2,4,5-trifluoro-6-sulfanylbenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1c(F)c(F)c(S)c(C(=O)O)c1F
InChIInChI=1S/C8H3F3O4S/c9-3-1(7(12)13)4(10)5(11)6(16)2(3)8(14)15/h16H,(H,12,13)(H,14,15)
InChIKeyWEVBGIBEYWDISR-UHFFFAOYSA-N
XLogP1.79
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.17
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trifluoro-6-sulfanylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 2,4,5-trifluoro-6-sulfanylbenzene-1,3-dicarboxylic acid (CID 14204942) is 2,4,5-trifluoro-6-sulfanylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2,4,5-trifluoro-6-sulfanylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 2,4,5-trifluoro-6-sulfanylbenzene-1,3-dicarboxylic acid is O=C(O)c1c(F)c(F)c(S)c(C(=O)O)c1F.
What is the InChIKey of 2,4,5-trifluoro-6-sulfanylbenzene-1,3-dicarboxylic acid?
The InChIKey is WEVBGIBEYWDISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F3O4S/c9-3-1(7(12)13)4(10)5(11)6(16)2(3)8(14)15/h16H,(H,12,13)(H,14,15).
What are the key properties of 2,4,5-trifluoro-6-sulfanylbenzene-1,3-dicarboxylic acid?
2,4,5-trifluoro-6-sulfanylbenzene-1,3-dicarboxylic acid has a molecular weight of 252.17 g/mol, XLogP of 1.79, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trifluoro-6-sulfanylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 14204942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).