4-fluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid

C13H17FO5S — CID 103033802

IUPAC4-fluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid
SMILESCOC(C)(C)CCS(=O)(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H17FO5S/c1-13(2,19-3)6-7-20(17,18)11-8-9(12(15)16)4-5-10(11)14/h4-5,8H,6-7H2,1-3H3,(H,15,16)
InChIKeySEDANGPGZHMVAH-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.11
Rot. Bonds6

About 4-fluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid

4-fluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid (PubChem CID 103033802) has the molecular formula C13H17FO5S and a molecular weight of 304.34 g/mol. Its IUPAC name is 4-fluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid
PubChem CID103033802
Molecular FormulaC13H17FO5S
Molecular Weight304.34 g/mol
Exact Mass304.08
IUPAC Name4-fluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid
SMILESCOC(C)(C)CCS(=O)(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H17FO5S/c1-13(2,19-3)6-7-20(17,18)11-8-9(12(15)16)4-5-10(11)14/h4-5,8H,6-7H2,1-3H3,(H,15,16)
InChIKeySEDANGPGZHMVAH-UHFFFAOYSA-N
XLogP2.11
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-fluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid?
The IUPAC name of 4-fluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid (CID 103033802) is 4-fluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid.
What is the SMILES notation for 4-fluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid?
The canonical SMILES for 4-fluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid is COC(C)(C)CCS(=O)(=O)c1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid?
The InChIKey is SEDANGPGZHMVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO5S/c1-13(2,19-3)6-7-20(17,18)11-8-9(12(15)16)4-5-10(11)14/h4-5,8H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 4-fluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid?
4-fluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid has a molecular weight of 304.34 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid is sourced from PubChem (CID 103033802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).