3,5-difluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid

C9H6F2N4O2S — CID 63185352

IUPAC3,5-difluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid
SMILESCn1nnnc1Sc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C9H6F2N4O2S/c1-15-9(12-13-14-15)18-7-5(10)2-4(8(16)17)3-6(7)11/h2-3H,1H3,(H,16,17)
InChIKeyAZIFUYVMHAKSEY-UHFFFAOYSA-N
MW272.24 g/mol
LogP1.34
Rot. Bonds3

About 3,5-difluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid

3,5-difluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid (PubChem CID 63185352) has the molecular formula C9H6F2N4O2S and a molecular weight of 272.24 g/mol. Its IUPAC name is 3,5-difluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid
PubChem CID63185352
Molecular FormulaC9H6F2N4O2S
Molecular Weight272.24 g/mol
Exact Mass272.02
IUPAC Name3,5-difluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid
SMILESCn1nnnc1Sc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C9H6F2N4O2S/c1-15-9(12-13-14-15)18-7-5(10)2-4(8(16)17)3-6(7)11/h2-3H,1H3,(H,16,17)
InChIKeyAZIFUYVMHAKSEY-UHFFFAOYSA-N
XLogP1.34
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.24
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid?
The IUPAC name of 3,5-difluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid (CID 63185352) is 3,5-difluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid.
What is the SMILES notation for 3,5-difluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid?
The canonical SMILES for 3,5-difluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid is Cn1nnnc1Sc1c(F)cc(C(=O)O)cc1F.
What is the InChIKey of 3,5-difluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid?
The InChIKey is AZIFUYVMHAKSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2N4O2S/c1-15-9(12-13-14-15)18-7-5(10)2-4(8(16)17)3-6(7)11/h2-3H,1H3,(H,16,17).
What are the key properties of 3,5-difluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid?
3,5-difluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid has a molecular weight of 272.24 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid is sourced from PubChem (CID 63185352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).