3-[(R)-butylsulfinyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid

C15H15F7O3S — CID 125496904

IUPAC3-[(R)-butylsulfinyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
SMILESCCCC[S@@](=O)c1c(C(F)(C(F)(F)F)C(F)(F)F)ccc(C(=O)O)c1C
InChIInChI=1S/C15H15F7O3S/c1-3-4-7-26(25)11-8(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
InChIKeyNOCFTMQAASCYOT-AREMUKBSSA-N
MW408.34 g/mol
LogP4.89
Rot. Bonds6

About 3-[(R)-butylsulfinyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid

3-[(R)-butylsulfinyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid (PubChem CID 125496904) has the molecular formula C15H15F7O3S and a molecular weight of 408.34 g/mol. Its IUPAC name is 3-[(R)-butylsulfinyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(R)-butylsulfinyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
PubChem CID125496904
Molecular FormulaC15H15F7O3S
Molecular Weight408.34 g/mol
Exact Mass408.06
IUPAC Name3-[(R)-butylsulfinyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
SMILESCCCC[S@@](=O)c1c(C(F)(C(F)(F)F)C(F)(F)F)ccc(C(=O)O)c1C
InChIInChI=1S/C15H15F7O3S/c1-3-4-7-26(25)11-8(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
InChIKeyNOCFTMQAASCYOT-AREMUKBSSA-N
XLogP4.89
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 ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(R)-butylsulfinyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid with MolForge

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Related Compounds

3-ethylsulfinyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
CID 138396404
2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-[(S)-propylsulfinyl]benzoic acid
CID 125496892
2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(R)-propylsulfinyl]benzoic acid
CID 125496837
3-[(S)-ethylsulfinyl]-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125496893
4-[chloro(difluoro)methyl]-3-[(S)-ethylsulfinyl]-2-methylbenzoic acid
CID 125497078
3-butylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
CID 125497085
2-methyl-3-[(R)-2-methylpropylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125496632
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
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
3-[(2R)-butan-2-yl]sulfonyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
CID 125497269
2-[(S)-butylsulfinyl]benzoic acid
CID 11009661

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-butylsulfinyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid?
The IUPAC name of 3-[(R)-butylsulfinyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid (CID 125496904) is 3-[(R)-butylsulfinyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid.
What is the SMILES notation for 3-[(R)-butylsulfinyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid?
The canonical SMILES for 3-[(R)-butylsulfinyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid is CCCC[S@@](=O)c1c(C(F)(C(F)(F)F)C(F)(F)F)ccc(C(=O)O)c1C.
What is the InChIKey of 3-[(R)-butylsulfinyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid?
The InChIKey is NOCFTMQAASCYOT-AREMUKBSSA-N. The full InChI is InChI=1S/C15H15F7O3S/c1-3-4-7-26(25)11-8(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 3-[(R)-butylsulfinyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid?
3-[(R)-butylsulfinyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid has a molecular weight of 408.34 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-butylsulfinyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid is sourced from PubChem (CID 125496904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).