3-butylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid

C15H15F7O2S — CID 125497085

IUPAC3-butylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
SMILESCCCCSc1c(C(F)(C(F)(F)F)C(F)(F)F)ccc(C(=O)O)c1C
InChIInChI=1S/C15H15F7O2S/c1-3-4-7-25-11-8(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)
InChIKeyUYFUBWJKEUQVTN-UHFFFAOYSA-N
MW392.34 g/mol
LogP5.87
Rot. Bonds6

About 3-butylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid

3-butylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid (PubChem CID 125497085) has the molecular formula C15H15F7O2S and a molecular weight of 392.34 g/mol. Its IUPAC name is 3-butylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-butylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
PubChem CID125497085
Molecular FormulaC15H15F7O2S
Molecular Weight392.34 g/mol
Exact Mass392.07
IUPAC Name3-butylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
SMILESCCCCSc1c(C(F)(C(F)(F)F)C(F)(F)F)ccc(C(=O)O)c1C
InChIInChI=1S/C15H15F7O2S/c1-3-4-7-25-11-8(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)
InChIKeyUYFUBWJKEUQVTN-UHFFFAOYSA-N
XLogP5.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.34
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(R)-butylsulfinyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
CID 125496904
3-ethylsulfanyl-2-methyl-4-(trichloromethyl)benzoic acid
CID 125497287
3-ethylsulfinyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
CID 138396404
2-methyl-3-methylsulfanyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 86661432
3-[(2R)-butan-2-yl]sulfonyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
CID 125497269
2-bromo-4-butylsulfanyl-3-fluorobenzoic acid
CID 107540838
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-[(S)-propylsulfinyl]benzoic acid
CID 125496892
3-[(S)-ethylsulfinyl]-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125496893
2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(R)-propylsulfinyl]benzoic acid
CID 125496837
decane;phthalic acid
CID 158763790
4-chloro-3-ethylsulfanyl-2-methylbenzoic acid
CID 66739177

Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid?
The IUPAC name of 3-butylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid (CID 125497085) is 3-butylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid.
What is the SMILES notation for 3-butylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid?
The canonical SMILES for 3-butylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid is CCCCSc1c(C(F)(C(F)(F)F)C(F)(F)F)ccc(C(=O)O)c1C.
What is the InChIKey of 3-butylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid?
The InChIKey is UYFUBWJKEUQVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F7O2S/c1-3-4-7-25-11-8(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).
What are the key properties of 3-butylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid?
3-butylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid has a molecular weight of 392.34 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid is sourced from PubChem (CID 125497085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).