4-fluoro-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoic acid

C10H9FN4O2S — CID 55181481

IUPAC4-fluoro-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoic acid
SMILESCn1nnnc1SCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C10H9FN4O2S/c1-15-10(12-13-14-15)18-5-7-4-6(9(16)17)2-3-8(7)11/h2-4H,5H2,1H3,(H,16,17)
InChIKeyWFOGGGXRGUTYHU-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.34
Rot. Bonds4

About 4-fluoro-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoic acid

4-fluoro-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoic acid (PubChem CID 55181481) has the molecular formula C10H9FN4O2S and a molecular weight of 268.27 g/mol. Its IUPAC name is 4-fluoro-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoic acid
PubChem CID55181481
Molecular FormulaC10H9FN4O2S
Molecular Weight268.27 g/mol
Exact Mass268.04
IUPAC Name4-fluoro-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoic acid
SMILESCn1nnnc1SCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C10H9FN4O2S/c1-15-10(12-13-14-15)18-5-7-4-6(9(16)17)2-3-8(7)11/h2-4H,5H2,1H3,(H,16,17)
InChIKeyWFOGGGXRGUTYHU-UHFFFAOYSA-N
XLogP1.34
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoic acid (CID 55181481) is 4-fluoro-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoic acid is Cn1nnnc1SCc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoic acid?
The InChIKey is WFOGGGXRGUTYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN4O2S/c1-15-10(12-13-14-15)18-5-7-4-6(9(16)17)2-3-8(7)11/h2-4H,5H2,1H3,(H,16,17).
What are the key properties of 4-fluoro-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoic acid?
4-fluoro-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoic acid has a molecular weight of 268.27 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 55181481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).