2-(7,7-difluoroheptylsulfanyl)-2-methylheptanoic acid

C15H28F2O2S — CID 174721827

IUPAC2-(7,7-difluoroheptylsulfanyl)-2-methylheptanoic acid
SMILESCCCCCC(C)(SCCCCCCC(F)F)C(=O)O
InChIInChI=1S/C15H28F2O2S/c1-3-4-8-11-15(2,14(18)19)20-12-9-6-5-7-10-13(16)17/h13H,3-12H2,1-2H3,(H,18,19)
InChIKeyIZLMOSMUKCWPGV-UHFFFAOYSA-N
MW310.45 g/mol
LogP5.36
Rot. Bonds13

About 2-(7,7-difluoroheptylsulfanyl)-2-methylheptanoic acid

2-(7,7-difluoroheptylsulfanyl)-2-methylheptanoic acid (PubChem CID 174721827) has the molecular formula C15H28F2O2S and a molecular weight of 310.45 g/mol. Its IUPAC name is 2-(7,7-difluoroheptylsulfanyl)-2-methylheptanoic acid.

Molecular Properties

Compound Name2-(7,7-difluoroheptylsulfanyl)-2-methylheptanoic acid
PubChem CID174721827
Molecular FormulaC15H28F2O2S
Molecular Weight310.45 g/mol
Exact Mass310.18
IUPAC Name2-(7,7-difluoroheptylsulfanyl)-2-methylheptanoic acid
SMILESCCCCCC(C)(SCCCCCCC(F)F)C(=O)O
InChIInChI=1S/C15H28F2O2S/c1-3-4-8-11-15(2,14(18)19)20-12-9-6-5-7-10-13(16)17/h13H,3-12H2,1-2H3,(H,18,19)
InChIKeyIZLMOSMUKCWPGV-UHFFFAOYSA-N
XLogP5.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.45
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(7,7-difluoroheptylsulfanyl)-2-methylheptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

11-[(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)sulfanyl]undecanoic acid
CID 71442125
3,3,3-trifluoro-2-(thiolan-2-ylmethyl)propanoic Acid
CID 2734843
11-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecylsulfanyl)undecanoic acid
CID 22352723
5,5,6,6,7,7,7-Heptafluoro-2-methyl-2-propylsulfonylheptanoic acid
CID 57788394
1-(Tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 58814825
8-(3,3,4,4,5,5,6,6,6-Nonafluorohexylsulfanyl)octanoic acid
CID 85828440
5,5,6,6,7,7,7-Heptafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)heptanoic acid
CID 86632850
11-(3,3,3-Trifluoropropylsulfanyl)undecanoic acid
CID 86637531
4-Methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoic acid
CID 87339691
2-(4,4-Difluorohexylsulfanyl)-4-methylpentanoic acid
CID 87339794
2-(5,5,6,6,7,7,7-Heptafluoroheptylsulfanyl)-4-methylpentanoic acid
CID 87339849
2-(4,4-Difluoroheptylsulfanyl)-4-methylpentanoic acid
CID 87339888

Frequently Asked Questions

What is the IUPAC name of 2-(7,7-difluoroheptylsulfanyl)-2-methylheptanoic acid?
The IUPAC name of 2-(7,7-difluoroheptylsulfanyl)-2-methylheptanoic acid (CID 174721827) is 2-(7,7-difluoroheptylsulfanyl)-2-methylheptanoic acid.
What is the SMILES notation for 2-(7,7-difluoroheptylsulfanyl)-2-methylheptanoic acid?
The canonical SMILES for 2-(7,7-difluoroheptylsulfanyl)-2-methylheptanoic acid is CCCCCC(C)(SCCCCCCC(F)F)C(=O)O.
What is the InChIKey of 2-(7,7-difluoroheptylsulfanyl)-2-methylheptanoic acid?
The InChIKey is IZLMOSMUKCWPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F2O2S/c1-3-4-8-11-15(2,14(18)19)20-12-9-6-5-7-10-13(16)17/h13H,3-12H2,1-2H3,(H,18,19).
What are the key properties of 2-(7,7-difluoroheptylsulfanyl)-2-methylheptanoic acid?
2-(7,7-difluoroheptylsulfanyl)-2-methylheptanoic acid has a molecular weight of 310.45 g/mol, XLogP of 5.36, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,7-difluoroheptylsulfanyl)-2-methylheptanoic acid is sourced from PubChem (CID 174721827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).