2-methyl-2-(7,7,7-trifluoroheptylsulfanyl)heptanoic acid

C15H27F3O2S — CID 174648387

IUPAC2-methyl-2-(7,7,7-trifluoroheptylsulfanyl)heptanoic acid
SMILESCCCCCC(C)(SCCCCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C15H27F3O2S/c1-3-4-7-10-14(2,13(19)20)21-12-9-6-5-8-11-15(16,17)18/h3-12H2,1-2H3,(H,19,20)
InChIKeyHYPMLXCFPAVQHG-UHFFFAOYSA-N
MW328.44 g/mol
LogP5.66
Rot. Bonds12

About 2-methyl-2-(7,7,7-trifluoroheptylsulfanyl)heptanoic acid

2-methyl-2-(7,7,7-trifluoroheptylsulfanyl)heptanoic acid (PubChem CID 174648387) has the molecular formula C15H27F3O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 2-methyl-2-(7,7,7-trifluoroheptylsulfanyl)heptanoic acid.

Molecular Properties

Compound Name2-methyl-2-(7,7,7-trifluoroheptylsulfanyl)heptanoic acid
PubChem CID174648387
Molecular FormulaC15H27F3O2S
Molecular Weight328.44 g/mol
Exact Mass328.17
IUPAC Name2-methyl-2-(7,7,7-trifluoroheptylsulfanyl)heptanoic acid
SMILESCCCCCC(C)(SCCCCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C15H27F3O2S/c1-3-4-7-10-14(2,13(19)20)21-12-9-6-5-8-11-15(16,17)18/h3-12H2,1-2H3,(H,19,20)
InChIKeyHYPMLXCFPAVQHG-UHFFFAOYSA-N
XLogP5.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.44
LogP ≤ 55.66
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(7,7,7-trifluoroheptylsulfanyl)heptanoic acid?
The IUPAC name of 2-methyl-2-(7,7,7-trifluoroheptylsulfanyl)heptanoic acid (CID 174648387) is 2-methyl-2-(7,7,7-trifluoroheptylsulfanyl)heptanoic acid.
What is the SMILES notation for 2-methyl-2-(7,7,7-trifluoroheptylsulfanyl)heptanoic acid?
The canonical SMILES for 2-methyl-2-(7,7,7-trifluoroheptylsulfanyl)heptanoic acid is CCCCCC(C)(SCCCCCCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-2-(7,7,7-trifluoroheptylsulfanyl)heptanoic acid?
The InChIKey is HYPMLXCFPAVQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3O2S/c1-3-4-7-10-14(2,13(19)20)21-12-9-6-5-8-11-15(16,17)18/h3-12H2,1-2H3,(H,19,20).
What are the key properties of 2-methyl-2-(7,7,7-trifluoroheptylsulfanyl)heptanoic acid?
2-methyl-2-(7,7,7-trifluoroheptylsulfanyl)heptanoic acid has a molecular weight of 328.44 g/mol, XLogP of 5.66, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(7,7,7-trifluoroheptylsulfanyl)heptanoic acid is sourced from PubChem (CID 174648387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).