7,7-difluoro-6-methylhept-6-ene-1-sulfonate

C8H13F2O3S- — CID 86595303

IUPAC7,7-difluoro-6-methylhept-6-ene-1-sulfonate
SMILESCC(CCCCCS(=O)(=O)[O-])=C(F)F
InChIInChI=1S/C8H14F2O3S/c1-7(8(9)10)5-3-2-4-6-14(11,12)13/h2-6H2,1H3,(H,11,12,13)/p-1
InChIKeyGXKRAQZHNROGID-UHFFFAOYSA-M
MW227.25 g/mol
LogP2.26
Rot. Bonds6

About 7,7-difluoro-6-methylhept-6-ene-1-sulfonate

7,7-difluoro-6-methylhept-6-ene-1-sulfonate (PubChem CID 86595303) has the molecular formula C8H13F2O3S- and a molecular weight of 227.25 g/mol. Its IUPAC name is 7,7-difluoro-6-methylhept-6-ene-1-sulfonate.

Molecular Properties

Compound Name7,7-difluoro-6-methylhept-6-ene-1-sulfonate
PubChem CID86595303
Molecular FormulaC8H13F2O3S-
Molecular Weight227.25 g/mol
Exact Mass227.06
IUPAC Name7,7-difluoro-6-methylhept-6-ene-1-sulfonate
SMILESCC(CCCCCS(=O)(=O)[O-])=C(F)F
InChIInChI=1S/C8H14F2O3S/c1-7(8(9)10)5-3-2-4-6-14(11,12)13/h2-6H2,1H3,(H,11,12,13)/p-1
InChIKeyGXKRAQZHNROGID-UHFFFAOYSA-M
XLogP2.26
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 7,7-difluoro-6-methylhept-6-ene-1-sulfonate 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

7,7-Difluoro-6-methylhept-6-ene-1-sulfonic acid
CID 86595304
(Z)-2-methyl-1-(trifluoromethylsulfonyl)oct-1-ene
CID 15271926
(E)-2-methyl-1-(trifluoromethylsulfonyl)oct-1-ene
CID 102062294

Frequently Asked Questions

What is the IUPAC name of 7,7-difluoro-6-methylhept-6-ene-1-sulfonate?
The IUPAC name of 7,7-difluoro-6-methylhept-6-ene-1-sulfonate (CID 86595303) is 7,7-difluoro-6-methylhept-6-ene-1-sulfonate.
What is the SMILES notation for 7,7-difluoro-6-methylhept-6-ene-1-sulfonate?
The canonical SMILES for 7,7-difluoro-6-methylhept-6-ene-1-sulfonate is CC(CCCCCS(=O)(=O)[O-])=C(F)F.
What is the InChIKey of 7,7-difluoro-6-methylhept-6-ene-1-sulfonate?
The InChIKey is GXKRAQZHNROGID-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H14F2O3S/c1-7(8(9)10)5-3-2-4-6-14(11,12)13/h2-6H2,1H3,(H,11,12,13)/p-1.
What are the key properties of 7,7-difluoro-6-methylhept-6-ene-1-sulfonate?
7,7-difluoro-6-methylhept-6-ene-1-sulfonate has a molecular weight of 227.25 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-difluoro-6-methylhept-6-ene-1-sulfonate is sourced from PubChem (CID 86595303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).