2,3-difluoro-6-sulfanylbenzoic acid

C7H4F2O2S — CID 156556982

IUPAC2,3-difluoro-6-sulfanylbenzoic acid
SMILESO=C(O)c1c(S)ccc(F)c1F
InChIInChI=1S/C7H4F2O2S/c8-3-1-2-4(12)5(6(3)9)7(10)11/h1-2,12H,(H,10,11)
InChIKeyNBSPAVNKITVYOU-UHFFFAOYSA-N
MW190.17 g/mol
LogP1.95
Rot. Bonds1

About 2,3-difluoro-6-sulfanylbenzoic acid

2,3-difluoro-6-sulfanylbenzoic acid (PubChem CID 156556982) has the molecular formula C7H4F2O2S and a molecular weight of 190.17 g/mol. Its IUPAC name is 2,3-difluoro-6-sulfanylbenzoic acid.

Molecular Properties

Compound Name2,3-difluoro-6-sulfanylbenzoic acid
PubChem CID156556982
Molecular FormulaC7H4F2O2S
Molecular Weight190.17 g/mol
Exact Mass189.99
IUPAC Name2,3-difluoro-6-sulfanylbenzoic acid
SMILESO=C(O)c1c(S)ccc(F)c1F
InChIInChI=1S/C7H4F2O2S/c8-3-1-2-4(12)5(6(3)9)7(10)11/h1-2,12H,(H,10,11)
InChIKeyNBSPAVNKITVYOU-UHFFFAOYSA-N
XLogP1.95
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.17
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-6-sulfanylbenzoic acid?
The IUPAC name of 2,3-difluoro-6-sulfanylbenzoic acid (CID 156556982) is 2,3-difluoro-6-sulfanylbenzoic acid.
What is the SMILES notation for 2,3-difluoro-6-sulfanylbenzoic acid?
The canonical SMILES for 2,3-difluoro-6-sulfanylbenzoic acid is O=C(O)c1c(S)ccc(F)c1F.
What is the InChIKey of 2,3-difluoro-6-sulfanylbenzoic acid?
The InChIKey is NBSPAVNKITVYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F2O2S/c8-3-1-2-4(12)5(6(3)9)7(10)11/h1-2,12H,(H,10,11).
What are the key properties of 2,3-difluoro-6-sulfanylbenzoic acid?
2,3-difluoro-6-sulfanylbenzoic acid has a molecular weight of 190.17 g/mol, XLogP of 1.95, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-6-sulfanylbenzoic acid is sourced from PubChem (CID 156556982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).