2,4-difluoro-5-methylcyclohexa-1,3-diene-1-sulfinate

C7H7F2O2S- — CID 163906111

IUPAC2,4-difluoro-5-methylcyclohexa-1,3-diene-1-sulfinate
SMILESCC1CC(S(=O)[O-])=C(F)C=C1F
InChIInChI=1S/C7H8F2O2S/c1-4-2-7(12(10)11)6(9)3-5(4)8/h3-4H,2H2,1H3,(H,10,11)/p-1
InChIKeyBHZGBCHZCDQPPX-UHFFFAOYSA-M
MW193.19 g/mol
LogP1.94
Rot. Bonds1

About 2,4-difluoro-5-methylcyclohexa-1,3-diene-1-sulfinate

2,4-difluoro-5-methylcyclohexa-1,3-diene-1-sulfinate (PubChem CID 163906111) has the molecular formula C7H7F2O2S- and a molecular weight of 193.19 g/mol. Its IUPAC name is 2,4-difluoro-5-methylcyclohexa-1,3-diene-1-sulfinate.

Molecular Properties

Compound Name2,4-difluoro-5-methylcyclohexa-1,3-diene-1-sulfinate
PubChem CID163906111
Molecular FormulaC7H7F2O2S-
Molecular Weight193.19 g/mol
Exact Mass193.01
IUPAC Name2,4-difluoro-5-methylcyclohexa-1,3-diene-1-sulfinate
SMILESCC1CC(S(=O)[O-])=C(F)C=C1F
InChIInChI=1S/C7H8F2O2S/c1-4-2-7(12(10)11)6(9)3-5(4)8/h3-4H,2H2,1H3,(H,10,11)/p-1
InChIKeyBHZGBCHZCDQPPX-UHFFFAOYSA-M
XLogP1.94
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.19
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-methylcyclohexa-1,3-diene-1-sulfinate?
The IUPAC name of 2,4-difluoro-5-methylcyclohexa-1,3-diene-1-sulfinate (CID 163906111) is 2,4-difluoro-5-methylcyclohexa-1,3-diene-1-sulfinate.
What is the SMILES notation for 2,4-difluoro-5-methylcyclohexa-1,3-diene-1-sulfinate?
The canonical SMILES for 2,4-difluoro-5-methylcyclohexa-1,3-diene-1-sulfinate is CC1CC(S(=O)[O-])=C(F)C=C1F.
What is the InChIKey of 2,4-difluoro-5-methylcyclohexa-1,3-diene-1-sulfinate?
The InChIKey is BHZGBCHZCDQPPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8F2O2S/c1-4-2-7(12(10)11)6(9)3-5(4)8/h3-4H,2H2,1H3,(H,10,11)/p-1.
What are the key properties of 2,4-difluoro-5-methylcyclohexa-1,3-diene-1-sulfinate?
2,4-difluoro-5-methylcyclohexa-1,3-diene-1-sulfinate has a molecular weight of 193.19 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-methylcyclohexa-1,3-diene-1-sulfinate is sourced from PubChem (CID 163906111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).