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

C15H15F7O2S — CID 125496635

IUPAC3-tert-butylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
SMILESCc1c(C(=O)O)ccc(C(F)(C(F)(F)F)C(F)(F)F)c1SC(C)(C)C
InChIInChI=1S/C15H15F7O2S/c1-7-8(11(23)24)5-6-9(10(7)25-12(2,3)4)13(16,14(17,18)19)15(20,21)22/h5-6H,1-4H3,(H,23,24)
InChIKeyCYBKWPNQAIVNCQ-UHFFFAOYSA-N
MW392.34 g/mol
LogP5.87
Rot. Bonds3

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

3-tert-butylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid (PubChem CID 125496635) has the molecular formula C15H15F7O2S and a molecular weight of 392.34 g/mol. Its IUPAC name is 3-tert-butylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-tert-butylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
PubChem CID125496635
Molecular FormulaC15H15F7O2S
Molecular Weight392.34 g/mol
Exact Mass392.07
IUPAC Name3-tert-butylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
SMILESCc1c(C(=O)O)ccc(C(F)(C(F)(F)F)C(F)(F)F)c1SC(C)(C)C
InChIInChI=1S/C15H15F7O2S/c1-7-8(11(23)24)5-6-9(10(7)25-12(2,3)4)13(16,14(17,18)19)15(20,21)22/h5-6H,1-4H3,(H,23,24)
InChIKeyCYBKWPNQAIVNCQ-UHFFFAOYSA-N
XLogP5.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid?
The IUPAC name of 3-tert-butylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid (CID 125496635) is 3-tert-butylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid.
What is the SMILES notation for 3-tert-butylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid?
The canonical SMILES for 3-tert-butylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid is Cc1c(C(=O)O)ccc(C(F)(C(F)(F)F)C(F)(F)F)c1SC(C)(C)C.
What is the InChIKey of 3-tert-butylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid?
The InChIKey is CYBKWPNQAIVNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F7O2S/c1-7-8(11(23)24)5-6-9(10(7)25-12(2,3)4)13(16,14(17,18)19)15(20,21)22/h5-6H,1-4H3,(H,23,24).
What are the key properties of 3-tert-butylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid?
3-tert-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, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid is sourced from PubChem (CID 125496635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).