2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-propan-2-ylsulfanylbenzoic acid

C15H15F7O2S — CID 125497084

IUPAC2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-propan-2-ylsulfanylbenzoic acid
SMILESCCc1c(C(=O)O)ccc(C(F)(C(F)(F)F)C(F)(F)F)c1SC(C)C
InChIInChI=1S/C15H15F7O2S/c1-4-8-9(12(23)24)5-6-10(11(8)25-7(2)3)13(16,14(17,18)19)15(20,21)22/h5-7H,4H2,1-3H3,(H,23,24)
InChIKeyUWANKTMJFLSJKU-UHFFFAOYSA-N
MW392.34 g/mol
LogP5.74
Rot. Bonds5

About 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-propan-2-ylsulfanylbenzoic acid

2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-propan-2-ylsulfanylbenzoic acid (PubChem CID 125497084) has the molecular formula C15H15F7O2S and a molecular weight of 392.34 g/mol. Its IUPAC name is 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-propan-2-ylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-propan-2-ylsulfanylbenzoic acid
PubChem CID125497084
Molecular FormulaC15H15F7O2S
Molecular Weight392.34 g/mol
Exact Mass392.07
IUPAC Name2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-propan-2-ylsulfanylbenzoic acid
SMILESCCc1c(C(=O)O)ccc(C(F)(C(F)(F)F)C(F)(F)F)c1SC(C)C
InChIInChI=1S/C15H15F7O2S/c1-4-8-9(12(23)24)5-6-10(11(8)25-7(2)3)13(16,14(17,18)19)15(20,21)22/h5-7H,4H2,1-3H3,(H,23,24)
InChIKeyUWANKTMJFLSJKU-UHFFFAOYSA-N
XLogP5.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.34
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-propan-2-ylsulfanylbenzoic acid with MolForge

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Related Compounds

Benzoic acid, 2-(methylthio)-4-(trifluoromethyl)-
CID 11085762
8-((1-Carboxyethyl)thio)-1-naphthoic acid
CID 2946575
4-[3,5-Bis(trifluoromethyl)phenyl]-2-(sulfanylmethyl)benzoic acid
CID 137632722
2-(Sulfanylmethyl)-4-[2-(trifluoromethyl)phenyl]benzoic acid
CID 137636587
Benzoic acid, 2-((2,3-dimethylphenyl)thio)-
CID 42854
8-[(Carboxymethyl)sulfanyl]-1-naphthoic acid
CID 768476
3-(Butane-1-sulfonyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
CID 125496563
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(methylsulfanyl)benzoic acid
CID 125496599
3-(tert-Butylsulfanyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
CID 125496635
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(propylsulfanyl)benzoic acid
CID 125496638
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(propane-2-sulfonyl)benzoic acid
CID 125496642
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(methanesulfonyl)benzoic acid
CID 125496705

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-propan-2-ylsulfanylbenzoic acid?
The IUPAC name of 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-propan-2-ylsulfanylbenzoic acid (CID 125497084) is 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-propan-2-ylsulfanylbenzoic acid.
What is the SMILES notation for 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-propan-2-ylsulfanylbenzoic acid?
The canonical SMILES for 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-propan-2-ylsulfanylbenzoic acid is CCc1c(C(=O)O)ccc(C(F)(C(F)(F)F)C(F)(F)F)c1SC(C)C.
What is the InChIKey of 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-propan-2-ylsulfanylbenzoic acid?
The InChIKey is UWANKTMJFLSJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F7O2S/c1-4-8-9(12(23)24)5-6-10(11(8)25-7(2)3)13(16,14(17,18)19)15(20,21)22/h5-7H,4H2,1-3H3,(H,23,24).
What are the key properties of 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-propan-2-ylsulfanylbenzoic acid?
2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-propan-2-ylsulfanylbenzoic acid has a molecular weight of 392.34 g/mol, XLogP of 5.74, 5 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-propan-2-ylsulfanylbenzoic acid is sourced from PubChem (CID 125497084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).