3-fluoro-5-(3-methoxy-3-methylbutyl)sulfonyl-4-methylbenzoic acid

C14H19FO5S — CID 103034378

IUPAC3-fluoro-5-(3-methoxy-3-methylbutyl)sulfonyl-4-methylbenzoic acid
SMILESCOC(C)(C)CCS(=O)(=O)c1cc(C(=O)O)cc(F)c1C
InChIInChI=1S/C14H19FO5S/c1-9-11(15)7-10(13(16)17)8-12(9)21(18,19)6-5-14(2,3)20-4/h7-8H,5-6H2,1-4H3,(H,16,17)
InChIKeyCNWPFIUAOUHEOO-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.42
Rot. Bonds6

About 3-fluoro-5-(3-methoxy-3-methylbutyl)sulfonyl-4-methylbenzoic acid

3-fluoro-5-(3-methoxy-3-methylbutyl)sulfonyl-4-methylbenzoic acid (PubChem CID 103034378) has the molecular formula C14H19FO5S and a molecular weight of 318.37 g/mol. Its IUPAC name is 3-fluoro-5-(3-methoxy-3-methylbutyl)sulfonyl-4-methylbenzoic acid.

Molecular Properties

Compound Name3-fluoro-5-(3-methoxy-3-methylbutyl)sulfonyl-4-methylbenzoic acid
PubChem CID103034378
Molecular FormulaC14H19FO5S
Molecular Weight318.37 g/mol
Exact Mass318.09
IUPAC Name3-fluoro-5-(3-methoxy-3-methylbutyl)sulfonyl-4-methylbenzoic acid
SMILESCOC(C)(C)CCS(=O)(=O)c1cc(C(=O)O)cc(F)c1C
InChIInChI=1S/C14H19FO5S/c1-9-11(15)7-10(13(16)17)8-12(9)21(18,19)6-5-14(2,3)20-4/h7-8H,5-6H2,1-4H3,(H,16,17)
InChIKeyCNWPFIUAOUHEOO-UHFFFAOYSA-N
XLogP2.42
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(3-methoxy-3-methylbutyl)sulfonyl-4-methylbenzoic acid?
The IUPAC name of 3-fluoro-5-(3-methoxy-3-methylbutyl)sulfonyl-4-methylbenzoic acid (CID 103034378) is 3-fluoro-5-(3-methoxy-3-methylbutyl)sulfonyl-4-methylbenzoic acid.
What is the SMILES notation for 3-fluoro-5-(3-methoxy-3-methylbutyl)sulfonyl-4-methylbenzoic acid?
The canonical SMILES for 3-fluoro-5-(3-methoxy-3-methylbutyl)sulfonyl-4-methylbenzoic acid is COC(C)(C)CCS(=O)(=O)c1cc(C(=O)O)cc(F)c1C.
What is the InChIKey of 3-fluoro-5-(3-methoxy-3-methylbutyl)sulfonyl-4-methylbenzoic acid?
The InChIKey is CNWPFIUAOUHEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO5S/c1-9-11(15)7-10(13(16)17)8-12(9)21(18,19)6-5-14(2,3)20-4/h7-8H,5-6H2,1-4H3,(H,16,17).
What are the key properties of 3-fluoro-5-(3-methoxy-3-methylbutyl)sulfonyl-4-methylbenzoic acid?
3-fluoro-5-(3-methoxy-3-methylbutyl)sulfonyl-4-methylbenzoic acid has a molecular weight of 318.37 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(3-methoxy-3-methylbutyl)sulfonyl-4-methylbenzoic acid is sourced from PubChem (CID 103034378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).