2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(R)-propylsulfinyl]benzoic acid

C15H15F7O3S — CID 125496837

IUPAC2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(R)-propylsulfinyl]benzoic acid
SMILESCCC[S@@](=O)c1c(C(F)(C(F)(F)F)C(F)(F)F)ccc(C(=O)O)c1CC
InChIInChI=1S/C15H15F7O3S/c1-3-7-26(25)11-8(4-2)9(12(23)24)5-6-10(11)13(16,14(17,18)19)15(20,21)22/h5-6H,3-4,7H2,1-2H3,(H,23,24)/t26-/m1/s1
InChIKeyKCAOHFXHRQVGFR-AREMUKBSSA-N
MW408.34 g/mol
LogP4.75
Rot. Bonds6

About 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(R)-propylsulfinyl]benzoic acid

2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(R)-propylsulfinyl]benzoic acid (PubChem CID 125496837) has the molecular formula C15H15F7O3S and a molecular weight of 408.34 g/mol. Its IUPAC name is 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(R)-propylsulfinyl]benzoic acid.

Molecular Properties

Compound Name2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(R)-propylsulfinyl]benzoic acid
PubChem CID125496837
Molecular FormulaC15H15F7O3S
Molecular Weight408.34 g/mol
Exact Mass408.06
IUPAC Name2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(R)-propylsulfinyl]benzoic acid
SMILESCCC[S@@](=O)c1c(C(F)(C(F)(F)F)C(F)(F)F)ccc(C(=O)O)c1CC
InChIInChI=1S/C15H15F7O3S/c1-3-7-26(25)11-8(4-2)9(12(23)24)5-6-10(11)13(16,14(17,18)19)15(20,21)22/h5-6H,3-4,7H2,1-2H3,(H,23,24)/t26-/m1/s1
InChIKeyKCAOHFXHRQVGFR-AREMUKBSSA-N
XLogP4.75
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(R)-propylsulfinyl]benzoic acid with MolForge

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Related Compounds

4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propylsulfinyl]benzoic acid
CID 125497283
3-[(R)-[(2S)-butan-2-yl]sulfinyl]-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid
CID 125496669
3-[(R)-butylsulfinyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
CID 125496904
2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-[(S)-propylsulfinyl]benzoic acid
CID 125496892
2-ethyl-3-[(R)-methylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125497091
3-ethylsulfinyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
CID 138396404
3-[(S)-tert-butylsulfinyl]-2-ethyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125496944
4-[dichloro(fluoro)methyl]-2-ethyl-3-[(R)-methylsulfinyl]benzoic acid
CID 125496718
4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propan-2-ylsulfinyl]benzoic acid
CID 125497008
2,4-diethyl-3-[(S)-2-methoxyethylsulfinyl]benzoic acid
CID 125468406
3-[(S)-ethylsulfinyl]-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125496893
2-ethyl-3-(2-methylpropylsulfonyl)-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125497241

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(R)-propylsulfinyl]benzoic acid?
The IUPAC name of 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(R)-propylsulfinyl]benzoic acid (CID 125496837) is 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(R)-propylsulfinyl]benzoic acid.
What is the SMILES notation for 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(R)-propylsulfinyl]benzoic acid?
The canonical SMILES for 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(R)-propylsulfinyl]benzoic acid is CCC[S@@](=O)c1c(C(F)(C(F)(F)F)C(F)(F)F)ccc(C(=O)O)c1CC.
What is the InChIKey of 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(R)-propylsulfinyl]benzoic acid?
The InChIKey is KCAOHFXHRQVGFR-AREMUKBSSA-N. The full InChI is InChI=1S/C15H15F7O3S/c1-3-7-26(25)11-8(4-2)9(12(23)24)5-6-10(11)13(16,14(17,18)19)15(20,21)22/h5-6H,3-4,7H2,1-2H3,(H,23,24)/t26-/m1/s1.
What are the key properties of 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(R)-propylsulfinyl]benzoic acid?
2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(R)-propylsulfinyl]benzoic acid has a molecular weight of 408.34 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(R)-propylsulfinyl]benzoic acid is sourced from PubChem (CID 125496837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).