4-fluorocyclohexa-1,3-diene-1-sulfinate

C6H6FO2S- — CID 123189194

IUPAC4-fluorocyclohexa-1,3-diene-1-sulfinate
SMILESO=S([O-])C1=CC=C(F)CC1
InChIInChI=1S/C6H7FO2S/c7-5-1-3-6(4-2-5)10(8)9/h1,3H,2,4H2,(H,8,9)/p-1
InChIKeyJGNATJNPPGEKHT-UHFFFAOYSA-M
MW161.18 g/mol
LogP1.40
Rot. Bonds1

About 4-fluorocyclohexa-1,3-diene-1-sulfinate

4-fluorocyclohexa-1,3-diene-1-sulfinate (PubChem CID 123189194) has the molecular formula C6H6FO2S- and a molecular weight of 161.18 g/mol. Its IUPAC name is 4-fluorocyclohexa-1,3-diene-1-sulfinate.

Molecular Properties

Compound Name4-fluorocyclohexa-1,3-diene-1-sulfinate
PubChem CID123189194
Molecular FormulaC6H6FO2S-
Molecular Weight161.18 g/mol
Exact Mass161.01
IUPAC Name4-fluorocyclohexa-1,3-diene-1-sulfinate
SMILESO=S([O-])C1=CC=C(F)CC1
InChIInChI=1S/C6H7FO2S/c7-5-1-3-6(4-2-5)10(8)9/h1,3H,2,4H2,(H,8,9)/p-1
InChIKeyJGNATJNPPGEKHT-UHFFFAOYSA-M
XLogP1.40
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 ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexa-1,3-diene-1-sulfonyl chloride
CID 23194369
4-Fluorocyclohexa-2,4-diene-1-sulfinate
CID 70301961
2,4-Difluorocyclohexa-1,5-diene-1-sulfonic acid
CID 88992426
2,4,5-Trifluorocyclohexa-1,5-diene-1-sulfonic acid
CID 89037647
2,3,4-Trifluorocyclohexa-1,5-diene-1-sulfonic acid
CID 89038049
4-Fluorocyclohexa-1,5-diene-1-sulfinate
CID 89057958
3,5-Difluorocyclohexa-1,5-diene-1-sulfonic acid
CID 89246870
5-Fluorocyclohexa-1,5-diene-1-sulfonamide
CID 89382549
2,4-Difluorocyclohexa-1,3-diene-1-sulfinate
CID 89640866
(4R)-2,4-difluorocyclohexa-1,5-diene-1-sulfonic acid
CID 90055942
2,6-Difluorocyclohexa-1,3-diene-1-sulfonyl chloride
CID 123139507
Methyl 4-fluorocyclohexa-1,3-diene-1-sulfonate
CID 139515781

Frequently Asked Questions

What is the IUPAC name of 4-fluorocyclohexa-1,3-diene-1-sulfinate?
The IUPAC name of 4-fluorocyclohexa-1,3-diene-1-sulfinate (CID 123189194) is 4-fluorocyclohexa-1,3-diene-1-sulfinate.
What is the SMILES notation for 4-fluorocyclohexa-1,3-diene-1-sulfinate?
The canonical SMILES for 4-fluorocyclohexa-1,3-diene-1-sulfinate is O=S([O-])C1=CC=C(F)CC1.
What is the InChIKey of 4-fluorocyclohexa-1,3-diene-1-sulfinate?
The InChIKey is JGNATJNPPGEKHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7FO2S/c7-5-1-3-6(4-2-5)10(8)9/h1,3H,2,4H2,(H,8,9)/p-1.
What are the key properties of 4-fluorocyclohexa-1,3-diene-1-sulfinate?
4-fluorocyclohexa-1,3-diene-1-sulfinate has a molecular weight of 161.18 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorocyclohexa-1,3-diene-1-sulfinate is sourced from PubChem (CID 123189194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).