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

C16H17F7O3S — CID 125496669

IUPAC3-[(R)-[(2S)-butan-2-yl]sulfinyl]-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid
SMILESCCc1c(C(=O)O)ccc(C(F)(C(F)(F)F)C(F)(F)F)c1[S@](=O)[C@@H](C)CC
InChIInChI=1S/C16H17F7O3S/c1-4-8(3)27(26)12-9(5-2)10(13(24)25)6-7-11(12)14(17,15(18,19)20)16(21,22)23/h6-8H,4-5H2,1-3H3,(H,24,25)/t8-,27+/m0/s1
InChIKeyFIOBMHPGQOLBAX-UQTVHIPJSA-N
MW422.36 g/mol
LogP5.14
Rot. Bonds6

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

3-[(R)-[(2S)-butan-2-yl]sulfinyl]-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid (PubChem CID 125496669) has the molecular formula C16H17F7O3S and a molecular weight of 422.36 g/mol. Its IUPAC name is 3-[(R)-[(2S)-butan-2-yl]sulfinyl]-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid.

Molecular Properties

Compound Name3-[(R)-[(2S)-butan-2-yl]sulfinyl]-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid
PubChem CID125496669
Molecular FormulaC16H17F7O3S
Molecular Weight422.36 g/mol
Exact Mass422.08
IUPAC Name3-[(R)-[(2S)-butan-2-yl]sulfinyl]-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid
SMILESCCc1c(C(=O)O)ccc(C(F)(C(F)(F)F)C(F)(F)F)c1[S@](=O)[C@@H](C)CC
InChIInChI=1S/C16H17F7O3S/c1-4-8(3)27(26)12-9(5-2)10(13(24)25)6-7-11(12)14(17,15(18,19)20)16(21,22)23/h6-8H,4-5H2,1-3H3,(H,24,25)/t8-,27+/m0/s1
InChIKeyFIOBMHPGQOLBAX-UQTVHIPJSA-N
XLogP5.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.36
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

3-[(R)-[(2R)-butan-2-yl]sulfinyl]-2-ethyl-4-(trichloromethyl)benzoic acid
CID 125496790
2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(R)-propylsulfinyl]benzoic acid
CID 125496837
4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propan-2-ylsulfinyl]benzoic acid
CID 125497008
3-[(S)-tert-butylsulfinyl]-2-ethyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125496944
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
4-[dichloro(fluoro)methyl]-2-ethyl-3-[(R)-methylsulfinyl]benzoic acid
CID 125496718
4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propylsulfinyl]benzoic acid
CID 125497283
2-ethyl-3-(2-methylpropylsulfonyl)-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125497241
3-[(R)-butylsulfinyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
CID 125496904
3-[(2R)-butan-2-yl]sulfonyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
CID 125497269
2-ethyl-3-ethylsulfonyl-4-(trichloromethyl)benzoic acid
CID 125496858

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[(2S)-butan-2-yl]sulfinyl]-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid?
The IUPAC name of 3-[(R)-[(2S)-butan-2-yl]sulfinyl]-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid (CID 125496669) is 3-[(R)-[(2S)-butan-2-yl]sulfinyl]-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid.
What is the SMILES notation for 3-[(R)-[(2S)-butan-2-yl]sulfinyl]-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid?
The canonical SMILES for 3-[(R)-[(2S)-butan-2-yl]sulfinyl]-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid is CCc1c(C(=O)O)ccc(C(F)(C(F)(F)F)C(F)(F)F)c1[S@](=O)[C@@H](C)CC.
What is the InChIKey of 3-[(R)-[(2S)-butan-2-yl]sulfinyl]-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid?
The InChIKey is FIOBMHPGQOLBAX-UQTVHIPJSA-N. The full InChI is InChI=1S/C16H17F7O3S/c1-4-8(3)27(26)12-9(5-2)10(13(24)25)6-7-11(12)14(17,15(18,19)20)16(21,22)23/h6-8H,4-5H2,1-3H3,(H,24,25)/t8-,27+/m0/s1.
What are the key properties of 3-[(R)-[(2S)-butan-2-yl]sulfinyl]-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid?
3-[(R)-[(2S)-butan-2-yl]sulfinyl]-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid has a molecular weight of 422.36 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-[(2S)-butan-2-yl]sulfinyl]-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid is sourced from PubChem (CID 125496669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).