4-fluoro-6-methylcyclohexa-2,4-diene-1-sulfinate

C7H8FO2S- — CID 89243418

IUPAC4-fluoro-6-methylcyclohexa-2,4-diene-1-sulfinate
SMILESCC1C=C(F)C=CC1S(=O)[O-]
InChIInChI=1S/C7H9FO2S/c1-5-4-6(8)2-3-7(5)11(9)10/h2-5,7H,1H3,(H,9,10)/p-1
InChIKeyGEEAFPQYZLFMNU-UHFFFAOYSA-M
MW175.20 g/mol
LogP1.29
Rot. Bonds1

About 4-fluoro-6-methylcyclohexa-2,4-diene-1-sulfinate

4-fluoro-6-methylcyclohexa-2,4-diene-1-sulfinate (PubChem CID 89243418) has the molecular formula C7H8FO2S- and a molecular weight of 175.20 g/mol. Its IUPAC name is 4-fluoro-6-methylcyclohexa-2,4-diene-1-sulfinate.

Molecular Properties

Compound Name4-fluoro-6-methylcyclohexa-2,4-diene-1-sulfinate
PubChem CID89243418
Molecular FormulaC7H8FO2S-
Molecular Weight175.20 g/mol
Exact Mass175.02
IUPAC Name4-fluoro-6-methylcyclohexa-2,4-diene-1-sulfinate
SMILESCC1C=C(F)C=CC1S(=O)[O-]
InChIInChI=1S/C7H9FO2S/c1-5-4-6(8)2-3-7(5)11(9)10/h2-5,7H,1H3,(H,9,10)/p-1
InChIKeyGEEAFPQYZLFMNU-UHFFFAOYSA-M
XLogP1.29
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.20
LogP ≤ 51.29
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 4-fluoro-6-methylcyclohexa-2,4-diene-1-sulfinate?
The IUPAC name of 4-fluoro-6-methylcyclohexa-2,4-diene-1-sulfinate (CID 89243418) is 4-fluoro-6-methylcyclohexa-2,4-diene-1-sulfinate.
What is the SMILES notation for 4-fluoro-6-methylcyclohexa-2,4-diene-1-sulfinate?
The canonical SMILES for 4-fluoro-6-methylcyclohexa-2,4-diene-1-sulfinate is CC1C=C(F)C=CC1S(=O)[O-].
What is the InChIKey of 4-fluoro-6-methylcyclohexa-2,4-diene-1-sulfinate?
The InChIKey is GEEAFPQYZLFMNU-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H9FO2S/c1-5-4-6(8)2-3-7(5)11(9)10/h2-5,7H,1H3,(H,9,10)/p-1.
What are the key properties of 4-fluoro-6-methylcyclohexa-2,4-diene-1-sulfinate?
4-fluoro-6-methylcyclohexa-2,4-diene-1-sulfinate has a molecular weight of 175.20 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-methylcyclohexa-2,4-diene-1-sulfinate is sourced from PubChem (CID 89243418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).