3-fluoro-2-(1-methyltetrazol-5-yl)sulfanylbenzoic acid

C9H7FN4O2S — CID 62649394

IUPAC3-fluoro-2-(1-methyltetrazol-5-yl)sulfanylbenzoic acid
SMILESCn1nnnc1Sc1c(F)cccc1C(=O)O
InChIInChI=1S/C9H7FN4O2S/c1-14-9(11-12-13-14)17-7-5(8(15)16)3-2-4-6(7)10/h2-4H,1H3,(H,15,16)
InChIKeyNOCHUNSWUHRJHX-UHFFFAOYSA-N
MW254.25 g/mol
LogP1.20
Rot. Bonds3

About 3-fluoro-2-(1-methyltetrazol-5-yl)sulfanylbenzoic acid

3-fluoro-2-(1-methyltetrazol-5-yl)sulfanylbenzoic acid (PubChem CID 62649394) has the molecular formula C9H7FN4O2S and a molecular weight of 254.25 g/mol. Its IUPAC name is 3-fluoro-2-(1-methyltetrazol-5-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name3-fluoro-2-(1-methyltetrazol-5-yl)sulfanylbenzoic acid
PubChem CID62649394
Molecular FormulaC9H7FN4O2S
Molecular Weight254.25 g/mol
Exact Mass254.03
IUPAC Name3-fluoro-2-(1-methyltetrazol-5-yl)sulfanylbenzoic acid
SMILESCn1nnnc1Sc1c(F)cccc1C(=O)O
InChIInChI=1S/C9H7FN4O2S/c1-14-9(11-12-13-14)17-7-5(8(15)16)3-2-4-6(7)10/h2-4H,1H3,(H,15,16)
InChIKeyNOCHUNSWUHRJHX-UHFFFAOYSA-N
XLogP1.20
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(1-methyltetrazol-5-yl)sulfanylbenzoic acid?
The IUPAC name of 3-fluoro-2-(1-methyltetrazol-5-yl)sulfanylbenzoic acid (CID 62649394) is 3-fluoro-2-(1-methyltetrazol-5-yl)sulfanylbenzoic acid.
What is the SMILES notation for 3-fluoro-2-(1-methyltetrazol-5-yl)sulfanylbenzoic acid?
The canonical SMILES for 3-fluoro-2-(1-methyltetrazol-5-yl)sulfanylbenzoic acid is Cn1nnnc1Sc1c(F)cccc1C(=O)O.
What is the InChIKey of 3-fluoro-2-(1-methyltetrazol-5-yl)sulfanylbenzoic acid?
The InChIKey is NOCHUNSWUHRJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN4O2S/c1-14-9(11-12-13-14)17-7-5(8(15)16)3-2-4-6(7)10/h2-4H,1H3,(H,15,16).
What are the key properties of 3-fluoro-2-(1-methyltetrazol-5-yl)sulfanylbenzoic acid?
3-fluoro-2-(1-methyltetrazol-5-yl)sulfanylbenzoic acid has a molecular weight of 254.25 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(1-methyltetrazol-5-yl)sulfanylbenzoic acid is sourced from PubChem (CID 62649394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).