6-fluorocyclohexa-2,4-diene-1-sulfinate

C6H6FO2S- — CID 163732754

IUPAC6-fluorocyclohexa-2,4-diene-1-sulfinate
SMILESO=S([O-])C1C=CC=CC1F
InChIInChI=1S/C6H7FO2S/c7-5-3-1-2-4-6(5)10(8)9/h1-6H,(H,8,9)/p-1
InChIKeyMDHIFGUFEGUVMT-UHFFFAOYSA-M
MW161.18 g/mol
LogP0.70
Rot. Bonds1

About 6-fluorocyclohexa-2,4-diene-1-sulfinate

6-fluorocyclohexa-2,4-diene-1-sulfinate (PubChem CID 163732754) has the molecular formula C6H6FO2S- and a molecular weight of 161.18 g/mol. Its IUPAC name is 6-fluorocyclohexa-2,4-diene-1-sulfinate.

Molecular Properties

Compound Name6-fluorocyclohexa-2,4-diene-1-sulfinate
PubChem CID163732754
Molecular FormulaC6H6FO2S-
Molecular Weight161.18 g/mol
Exact Mass161.01
IUPAC Name6-fluorocyclohexa-2,4-diene-1-sulfinate
SMILESO=S([O-])C1C=CC=CC1F
InChIInChI=1S/C6H7FO2S/c7-5-3-1-2-4-6(5)10(8)9/h1-6H,(H,8,9)/p-1
InChIKeyMDHIFGUFEGUVMT-UHFFFAOYSA-M
XLogP0.70
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.18
LogP ≤ 50.70
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 6-fluorocyclohexa-2,4-diene-1-sulfinate?
The IUPAC name of 6-fluorocyclohexa-2,4-diene-1-sulfinate (CID 163732754) is 6-fluorocyclohexa-2,4-diene-1-sulfinate.
What is the SMILES notation for 6-fluorocyclohexa-2,4-diene-1-sulfinate?
The canonical SMILES for 6-fluorocyclohexa-2,4-diene-1-sulfinate is O=S([O-])C1C=CC=CC1F.
What is the InChIKey of 6-fluorocyclohexa-2,4-diene-1-sulfinate?
The InChIKey is MDHIFGUFEGUVMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7FO2S/c7-5-3-1-2-4-6(5)10(8)9/h1-6H,(H,8,9)/p-1.
What are the key properties of 6-fluorocyclohexa-2,4-diene-1-sulfinate?
6-fluorocyclohexa-2,4-diene-1-sulfinate has a molecular weight of 161.18 g/mol, XLogP of 0.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluorocyclohexa-2,4-diene-1-sulfinate is sourced from PubChem (CID 163732754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).