2-fluoro-5-(3-sulfanylprop-1-ynyl)benzoic acid

C10H7FO2S — CID 169486783

IUPAC2-fluoro-5-(3-sulfanylprop-1-ynyl)benzoic acid
SMILESO=C(O)c1cc(C#CCS)ccc1F
InChIInChI=1S/C10H7FO2S/c11-9-4-3-7(2-1-5-14)6-8(9)10(12)13/h3-4,6,14H,5H2,(H,12,13)
InChIKeyFZVXRXRYUZTCQR-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.81
Rot. Bonds1

About 2-fluoro-5-(3-sulfanylprop-1-ynyl)benzoic acid

2-fluoro-5-(3-sulfanylprop-1-ynyl)benzoic acid (PubChem CID 169486783) has the molecular formula C10H7FO2S and a molecular weight of 210.23 g/mol. Its IUPAC name is 2-fluoro-5-(3-sulfanylprop-1-ynyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-(3-sulfanylprop-1-ynyl)benzoic acid
PubChem CID169486783
Molecular FormulaC10H7FO2S
Molecular Weight210.23 g/mol
Exact Mass210.02
IUPAC Name2-fluoro-5-(3-sulfanylprop-1-ynyl)benzoic acid
SMILESO=C(O)c1cc(C#CCS)ccc1F
InChIInChI=1S/C10H7FO2S/c11-9-4-3-7(2-1-5-14)6-8(9)10(12)13/h3-4,6,14H,5H2,(H,12,13)
InChIKeyFZVXRXRYUZTCQR-UHFFFAOYSA-N
XLogP1.81
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-fluoro-4-(3-sulfanylprop-1-ynyl)phenyl]propanoic acid
CID 169487380
4-[2-(3,4-difluorophenyl)ethynyl]phthalic acid
CID 11493184
4-chloro-2-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486802
3-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486382
5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarboxylic acid
CID 169487372
3-[4-(chloromethyl)-3-fluorophenyl]prop-2-yne-1-thiol
CID 169486373
4-[2-(3,4-dicarboxyphenyl)ethynyl]phthalic acid
CID 146344853
methyl 4-(3-acetyl-4-fluorophenyl)but-3-ynoate
CID 170469772
2-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486396
5-(4-cyanophenyl)-2-fluorobenzoic acid
CID 53225083
2-chloro-5-(4-chlorobut-1-ynyl)benzoic acid
CID 170467973
5-methyl-2-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486836

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(3-sulfanylprop-1-ynyl)benzoic acid?
The IUPAC name of 2-fluoro-5-(3-sulfanylprop-1-ynyl)benzoic acid (CID 169486783) is 2-fluoro-5-(3-sulfanylprop-1-ynyl)benzoic acid.
What is the SMILES notation for 2-fluoro-5-(3-sulfanylprop-1-ynyl)benzoic acid?
The canonical SMILES for 2-fluoro-5-(3-sulfanylprop-1-ynyl)benzoic acid is O=C(O)c1cc(C#CCS)ccc1F.
What is the InChIKey of 2-fluoro-5-(3-sulfanylprop-1-ynyl)benzoic acid?
The InChIKey is FZVXRXRYUZTCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FO2S/c11-9-4-3-7(2-1-5-14)6-8(9)10(12)13/h3-4,6,14H,5H2,(H,12,13).
What are the key properties of 2-fluoro-5-(3-sulfanylprop-1-ynyl)benzoic acid?
2-fluoro-5-(3-sulfanylprop-1-ynyl)benzoic acid has a molecular weight of 210.23 g/mol, XLogP of 1.81, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(3-sulfanylprop-1-ynyl)benzoic acid is sourced from PubChem (CID 169486783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).