2-fluoro-5-propan-2-ylsulfonylbenzoic acid

C10H11FO4S — CID 43140864

IUPAC2-fluoro-5-propan-2-ylsulfonylbenzoic acid
SMILESCC(C)S(=O)(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C10H11FO4S/c1-6(2)16(14,15)7-3-4-9(11)8(5-7)10(12)13/h3-6H,1-2H3,(H,12,13)
InChIKeyKKKNTSIWQQISLN-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.71
Rot. Bonds3

About 2-fluoro-5-propan-2-ylsulfonylbenzoic acid

2-fluoro-5-propan-2-ylsulfonylbenzoic acid (PubChem CID 43140864) has the molecular formula C10H11FO4S and a molecular weight of 246.26 g/mol. Its IUPAC name is 2-fluoro-5-propan-2-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-propan-2-ylsulfonylbenzoic acid
PubChem CID43140864
Molecular FormulaC10H11FO4S
Molecular Weight246.26 g/mol
Exact Mass246.04
IUPAC Name2-fluoro-5-propan-2-ylsulfonylbenzoic acid
SMILESCC(C)S(=O)(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C10H11FO4S/c1-6(2)16(14,15)7-3-4-9(11)8(5-7)10(12)13/h3-6H,1-2H3,(H,12,13)
InChIKeyKKKNTSIWQQISLN-UHFFFAOYSA-N
XLogP1.71
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-propan-2-ylsulfonylbenzoic acid?
The IUPAC name of 2-fluoro-5-propan-2-ylsulfonylbenzoic acid (CID 43140864) is 2-fluoro-5-propan-2-ylsulfonylbenzoic acid.
What is the SMILES notation for 2-fluoro-5-propan-2-ylsulfonylbenzoic acid?
The canonical SMILES for 2-fluoro-5-propan-2-ylsulfonylbenzoic acid is CC(C)S(=O)(=O)c1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 2-fluoro-5-propan-2-ylsulfonylbenzoic acid?
The InChIKey is KKKNTSIWQQISLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO4S/c1-6(2)16(14,15)7-3-4-9(11)8(5-7)10(12)13/h3-6H,1-2H3,(H,12,13).
What are the key properties of 2-fluoro-5-propan-2-ylsulfonylbenzoic acid?
2-fluoro-5-propan-2-ylsulfonylbenzoic acid has a molecular weight of 246.26 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-propan-2-ylsulfonylbenzoic acid is sourced from PubChem (CID 43140864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).