3-fluoro-4-(2-propylsulfonylethylsulfonyl)benzoic acid

C12H15FO6S2 — CID 106726683

IUPAC3-fluoro-4-(2-propylsulfonylethylsulfonyl)benzoic acid
SMILESCCCS(=O)(=O)CCS(=O)(=O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C12H15FO6S2/c1-2-5-20(16,17)6-7-21(18,19)11-4-3-9(12(14)15)8-10(11)13/h3-4,8H,2,5-7H2,1H3,(H,14,15)
InChIKeyYGACRQGTLQJKFH-UHFFFAOYSA-N
MW338.38 g/mol
LogP1.12
Rot. Bonds7

About 3-fluoro-4-(2-propylsulfonylethylsulfonyl)benzoic acid

3-fluoro-4-(2-propylsulfonylethylsulfonyl)benzoic acid (PubChem CID 106726683) has the molecular formula C12H15FO6S2 and a molecular weight of 338.38 g/mol. Its IUPAC name is 3-fluoro-4-(2-propylsulfonylethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(2-propylsulfonylethylsulfonyl)benzoic acid
PubChem CID106726683
Molecular FormulaC12H15FO6S2
Molecular Weight338.38 g/mol
Exact Mass338.03
IUPAC Name3-fluoro-4-(2-propylsulfonylethylsulfonyl)benzoic acid
SMILESCCCS(=O)(=O)CCS(=O)(=O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C12H15FO6S2/c1-2-5-20(16,17)6-7-21(18,19)11-4-3-9(12(14)15)8-10(11)13/h3-4,8H,2,5-7H2,1H3,(H,14,15)
InChIKeyYGACRQGTLQJKFH-UHFFFAOYSA-N
XLogP1.12
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2-propylsulfonylethylsulfonyl)benzoic acid?
The IUPAC name of 3-fluoro-4-(2-propylsulfonylethylsulfonyl)benzoic acid (CID 106726683) is 3-fluoro-4-(2-propylsulfonylethylsulfonyl)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(2-propylsulfonylethylsulfonyl)benzoic acid?
The canonical SMILES for 3-fluoro-4-(2-propylsulfonylethylsulfonyl)benzoic acid is CCCS(=O)(=O)CCS(=O)(=O)c1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-(2-propylsulfonylethylsulfonyl)benzoic acid?
The InChIKey is YGACRQGTLQJKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO6S2/c1-2-5-20(16,17)6-7-21(18,19)11-4-3-9(12(14)15)8-10(11)13/h3-4,8H,2,5-7H2,1H3,(H,14,15).
What are the key properties of 3-fluoro-4-(2-propylsulfonylethylsulfonyl)benzoic acid?
3-fluoro-4-(2-propylsulfonylethylsulfonyl)benzoic acid has a molecular weight of 338.38 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-propylsulfonylethylsulfonyl)benzoic acid is sourced from PubChem (CID 106726683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).