2-ethyl-2-[(2-fluorophenyl)methylsulfonyl]butanoic acid

C13H17FO4S — CID 82183265

IUPAC2-ethyl-2-[(2-fluorophenyl)methylsulfonyl]butanoic acid
SMILESCCC(CC)(C(=O)O)S(=O)(=O)Cc1ccccc1F
InChIInChI=1S/C13H17FO4S/c1-3-13(4-2,12(15)16)19(17,18)9-10-7-5-6-8-11(10)14/h5-8H,3-4,9H2,1-2H3,(H,15,16)
InChIKeyUVZKJZQFNOCBEN-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.38
Rot. Bonds6

About 2-ethyl-2-[(2-fluorophenyl)methylsulfonyl]butanoic acid

2-ethyl-2-[(2-fluorophenyl)methylsulfonyl]butanoic acid (PubChem CID 82183265) has the molecular formula C13H17FO4S and a molecular weight of 288.34 g/mol. Its IUPAC name is 2-ethyl-2-[(2-fluorophenyl)methylsulfonyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(2-fluorophenyl)methylsulfonyl]butanoic acid
PubChem CID82183265
Molecular FormulaC13H17FO4S
Molecular Weight288.34 g/mol
Exact Mass288.08
IUPAC Name2-ethyl-2-[(2-fluorophenyl)methylsulfonyl]butanoic acid
SMILESCCC(CC)(C(=O)O)S(=O)(=O)Cc1ccccc1F
InChIInChI=1S/C13H17FO4S/c1-3-13(4-2,12(15)16)19(17,18)9-10-7-5-6-8-11(10)14/h5-8H,3-4,9H2,1-2H3,(H,15,16)
InChIKeyUVZKJZQFNOCBEN-UHFFFAOYSA-N
XLogP2.38
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-2-(2-fluorophenyl)sulfonylbutanoic acid
CID 54886701
carbonic acid;1-ethyl-2-fluorobenzene
CID 174964119
1-fluoro-2-(propylsulfonylmethyl)benzene
CID 18337004
2-[2-(2-fluorophenyl)ethylamino]-2-methylbutanoic acid
CID 114994555
azane;1-ethyl-2-fluorobenzene
CID 66657049
1-fluoro-2-[(4-fluorophenyl)sulfonylmethyl]benzene
CID 60777072
3-[2-[(2-fluorophenyl)methylsulfonylamino]ethyl]benzoic acid
CID 166224473
2,2-diethyl-4-[2-(2-fluorophenyl)ethylamino]-4-oxobutanoic acid
CID 43529528
2-cyano-3-(2-fluorophenyl)-2-methylpropanoic acid
CID 75532046
(2-ethylphenyl)-(2-fluorophenyl)methanone
CID 83393999
2-[[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79789880
2-[(2-fluorophenyl)methylsulfonylamino]-N-(1-phenylethyl)acetamide
CID 21148291

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(2-fluorophenyl)methylsulfonyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[(2-fluorophenyl)methylsulfonyl]butanoic acid (CID 82183265) is 2-ethyl-2-[(2-fluorophenyl)methylsulfonyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(2-fluorophenyl)methylsulfonyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(2-fluorophenyl)methylsulfonyl]butanoic acid is CCC(CC)(C(=O)O)S(=O)(=O)Cc1ccccc1F.
What is the InChIKey of 2-ethyl-2-[(2-fluorophenyl)methylsulfonyl]butanoic acid?
The InChIKey is UVZKJZQFNOCBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO4S/c1-3-13(4-2,12(15)16)19(17,18)9-10-7-5-6-8-11(10)14/h5-8H,3-4,9H2,1-2H3,(H,15,16).
What are the key properties of 2-ethyl-2-[(2-fluorophenyl)methylsulfonyl]butanoic acid?
2-ethyl-2-[(2-fluorophenyl)methylsulfonyl]butanoic acid has a molecular weight of 288.34 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(2-fluorophenyl)methylsulfonyl]butanoic acid is sourced from PubChem (CID 82183265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).