2,6-difluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid

C13H16F2O5S — CID 103034373

IUPAC2,6-difluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid
SMILESCOC(C)(C)CCS(=O)(=O)c1ccc(F)c(C(=O)O)c1F
InChIInChI=1S/C13H16F2O5S/c1-13(2,20-3)6-7-21(18,19)9-5-4-8(14)10(11(9)15)12(16)17/h4-5H,6-7H2,1-3H3,(H,16,17)
InChIKeyHJXLBRGWXYMGHU-UHFFFAOYSA-N
MW322.33 g/mol
LogP2.25
Rot. Bonds6

About 2,6-difluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid

2,6-difluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid (PubChem CID 103034373) has the molecular formula C13H16F2O5S and a molecular weight of 322.33 g/mol. Its IUPAC name is 2,6-difluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2,6-difluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid
PubChem CID103034373
Molecular FormulaC13H16F2O5S
Molecular Weight322.33 g/mol
Exact Mass322.07
IUPAC Name2,6-difluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid
SMILESCOC(C)(C)CCS(=O)(=O)c1ccc(F)c(C(=O)O)c1F
InChIInChI=1S/C13H16F2O5S/c1-13(2,20-3)6-7-21(18,19)9-5-4-8(14)10(11(9)15)12(16)17/h4-5H,6-7H2,1-3H3,(H,16,17)
InChIKeyHJXLBRGWXYMGHU-UHFFFAOYSA-N
XLogP2.25
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid?
The IUPAC name of 2,6-difluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid (CID 103034373) is 2,6-difluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid.
What is the SMILES notation for 2,6-difluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid?
The canonical SMILES for 2,6-difluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid is COC(C)(C)CCS(=O)(=O)c1ccc(F)c(C(=O)O)c1F.
What is the InChIKey of 2,6-difluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid?
The InChIKey is HJXLBRGWXYMGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O5S/c1-13(2,20-3)6-7-21(18,19)9-5-4-8(14)10(11(9)15)12(16)17/h4-5H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 2,6-difluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid?
2,6-difluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid has a molecular weight of 322.33 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid is sourced from PubChem (CID 103034373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).