2-(2,5-difluorophenyl)sulfonyl-2-propylpentanoic acid

C14H18F2O4S — CID 60987173

IUPAC2-(2,5-difluorophenyl)sulfonyl-2-propylpentanoic acid
SMILESCCCC(CCC)(C(=O)O)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C14H18F2O4S/c1-3-7-14(8-4-2,13(17)18)21(19,20)12-9-10(15)5-6-11(12)16/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyZQZNPLOEWQXVEY-UHFFFAOYSA-N
MW320.36 g/mol
LogP3.16
Rot. Bonds7

About 2-(2,5-difluorophenyl)sulfonyl-2-propylpentanoic acid

2-(2,5-difluorophenyl)sulfonyl-2-propylpentanoic acid (PubChem CID 60987173) has the molecular formula C14H18F2O4S and a molecular weight of 320.36 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)sulfonyl-2-propylpentanoic acid.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)sulfonyl-2-propylpentanoic acid
PubChem CID60987173
Molecular FormulaC14H18F2O4S
Molecular Weight320.36 g/mol
Exact Mass320.09
IUPAC Name2-(2,5-difluorophenyl)sulfonyl-2-propylpentanoic acid
SMILESCCCC(CCC)(C(=O)O)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C14H18F2O4S/c1-3-7-14(8-4-2,13(17)18)21(19,20)12-9-10(15)5-6-11(12)16/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyZQZNPLOEWQXVEY-UHFFFAOYSA-N
XLogP3.16
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-2-(2-fluorophenyl)sulfonylbutanoic acid
CID 54886701
2-[(2,5-difluorophenyl)methyl]-2-methylpentanoic acid
CID 62740066
2-[(2-fluoro-5-methylphenyl)sulfonylamino]-2-methylpentanoic acid
CID 43619191
N-(1-amino-3-methylpentan-3-yl)-2,5-difluorobenzenesulfonamide
CID 106165234
N-tert-butyl-2,5-difluorobenzenesulfonamide
CID 17375863
3-(2,5-difluorophenyl)sulfonylpropanoic acid
CID 16774065
2-[(2,5-difluorophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 62821130
2,5-difluorobenzenesulfonic acid;hydrochloride
CID 174777821
2-[(2,5-difluorophenyl)methylcarbamoylamino]-2-methylpentanoic acid
CID 63792612
(2S)-2-[(2,5-difluorophenyl)sulfonylamino]-N-propylpropanamide
CID 8801007
2,5-difluoro-N-[(2S)-2-hydroxypropyl]benzenesulfonamide
CID 83030725
(2,5-difluorophenyl)-imino-methyl-oxo-λ6-sulfane
CID 125424666

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)sulfonyl-2-propylpentanoic acid?
The IUPAC name of 2-(2,5-difluorophenyl)sulfonyl-2-propylpentanoic acid (CID 60987173) is 2-(2,5-difluorophenyl)sulfonyl-2-propylpentanoic acid.
What is the SMILES notation for 2-(2,5-difluorophenyl)sulfonyl-2-propylpentanoic acid?
The canonical SMILES for 2-(2,5-difluorophenyl)sulfonyl-2-propylpentanoic acid is CCCC(CCC)(C(=O)O)S(=O)(=O)c1cc(F)ccc1F.
What is the InChIKey of 2-(2,5-difluorophenyl)sulfonyl-2-propylpentanoic acid?
The InChIKey is ZQZNPLOEWQXVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O4S/c1-3-7-14(8-4-2,13(17)18)21(19,20)12-9-10(15)5-6-11(12)16/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-(2,5-difluorophenyl)sulfonyl-2-propylpentanoic acid?
2-(2,5-difluorophenyl)sulfonyl-2-propylpentanoic acid has a molecular weight of 320.36 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)sulfonyl-2-propylpentanoic acid is sourced from PubChem (CID 60987173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).