7,7-difluoro-6-methylhept-6-ene-1-sulfonic acid

C8H14F2O3S — CID 86595304

IUPAC7,7-difluoro-6-methylhept-6-ene-1-sulfonic acid
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)
InChIKeyGXKRAQZHNROGID-UHFFFAOYSA-N
MW228.26 g/mol
LogP2.61
Rot. Bonds6

About 7,7-difluoro-6-methylhept-6-ene-1-sulfonic acid

7,7-difluoro-6-methylhept-6-ene-1-sulfonic acid (PubChem CID 86595304) has the molecular formula C8H14F2O3S and a molecular weight of 228.26 g/mol. Its IUPAC name is 7,7-difluoro-6-methylhept-6-ene-1-sulfonic acid.

Molecular Properties

Compound Name7,7-difluoro-6-methylhept-6-ene-1-sulfonic acid
PubChem CID86595304
Molecular FormulaC8H14F2O3S
Molecular Weight228.26 g/mol
Exact Mass228.06
IUPAC Name7,7-difluoro-6-methylhept-6-ene-1-sulfonic acid
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)
InChIKeyGXKRAQZHNROGID-UHFFFAOYSA-N
XLogP2.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,7-difluoro-6-methylhept-6-ene-1-sulfonic acid?
The IUPAC name of 7,7-difluoro-6-methylhept-6-ene-1-sulfonic acid (CID 86595304) is 7,7-difluoro-6-methylhept-6-ene-1-sulfonic acid.
What is the SMILES notation for 7,7-difluoro-6-methylhept-6-ene-1-sulfonic acid?
The canonical SMILES for 7,7-difluoro-6-methylhept-6-ene-1-sulfonic acid is CC(CCCCCS(=O)(=O)O)=C(F)F.
What is the InChIKey of 7,7-difluoro-6-methylhept-6-ene-1-sulfonic acid?
The InChIKey is GXKRAQZHNROGID-UHFFFAOYSA-N. 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).
What are the key properties of 7,7-difluoro-6-methylhept-6-ene-1-sulfonic acid?
7,7-difluoro-6-methylhept-6-ene-1-sulfonic acid has a molecular weight of 228.26 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-difluoro-6-methylhept-6-ene-1-sulfonic acid is sourced from PubChem (CID 86595304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).