1,6,6-trifluoro-5-phenylcyclohex-3-ene-1-sulfinic acid

C12H11F3O2S — CID 24785404

IUPAC1,6,6-trifluoro-5-phenylcyclohex-3-ene-1-sulfinic acid
SMILESO=S(O)C1(F)CC=CC(c2ccccc2)C1(F)F
InChIInChI=1S/C12H11F3O2S/c13-11(18(16)17)8-4-7-10(12(11,14)15)9-5-2-1-3-6-9/h1-7,10H,8H2,(H,16,17)
InChIKeyAAUIUNLSXDQQGV-UHFFFAOYSA-N
MW276.28 g/mol
LogP3.25
Rot. Bonds2

About 1,6,6-trifluoro-5-phenylcyclohex-3-ene-1-sulfinic acid

1,6,6-trifluoro-5-phenylcyclohex-3-ene-1-sulfinic acid (PubChem CID 24785404) has the molecular formula C12H11F3O2S and a molecular weight of 276.28 g/mol. Its IUPAC name is 1,6,6-trifluoro-5-phenylcyclohex-3-ene-1-sulfinic acid.

Molecular Properties

Compound Name1,6,6-trifluoro-5-phenylcyclohex-3-ene-1-sulfinic acid
PubChem CID24785404
Molecular FormulaC12H11F3O2S
Molecular Weight276.28 g/mol
Exact Mass276.04
IUPAC Name1,6,6-trifluoro-5-phenylcyclohex-3-ene-1-sulfinic acid
SMILESO=S(O)C1(F)CC=CC(c2ccccc2)C1(F)F
InChIInChI=1S/C12H11F3O2S/c13-11(18(16)17)8-4-7-10(12(11,14)15)9-5-2-1-3-6-9/h1-7,10H,8H2,(H,16,17)
InChIKeyAAUIUNLSXDQQGV-UHFFFAOYSA-N
XLogP3.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-(1,6,6-trifluoro-5-phenylcyclohex-3-en-1-yl)sulfonylbenzene
CID 24785670
8-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-sulfinic acid
CID 177465953
trimethyl (2S,6S)-6-phenylcyclohex-4-ene-1,1,2-tricarboxylate
CID 10471938
methyl (3aS,4S)-1-oxo-4-phenyl-7,7a-dihydro-4H-indene-3a-carboxylate
CID 138975739
5-phenylspiro[2,5-dihydrothiopyran-6,9'-fluorene]
CID 10734920
cis-(1R,3S)-2,2-difluoro-3-phenylcyclopropane-1-carboxylic acid
CID 95241079
benzene-1,2-disulfinic acid
CID 19813698
(2,2-difluorocyclobutyl)benzene
CID 91804683
(1S,2R)-2-(4-chlorophenyl)-1-methylcyclopent-3-en-1-ol
CID 132603580
(1S,5R)-5-phenylcyclohex-3-ene-1-carboxylic acid
CID 12890861
2-phenyl-1-oxaspiro[2.4]hept-5-en-4-one
CID 132501821
(1S,5R,7R)-5-(dimethylamino)-7-phenylbicyclo[3.2.0]hept-2-en-6-one
CID 14869423

Frequently Asked Questions

What is the IUPAC name of 1,6,6-trifluoro-5-phenylcyclohex-3-ene-1-sulfinic acid?
The IUPAC name of 1,6,6-trifluoro-5-phenylcyclohex-3-ene-1-sulfinic acid (CID 24785404) is 1,6,6-trifluoro-5-phenylcyclohex-3-ene-1-sulfinic acid.
What is the SMILES notation for 1,6,6-trifluoro-5-phenylcyclohex-3-ene-1-sulfinic acid?
The canonical SMILES for 1,6,6-trifluoro-5-phenylcyclohex-3-ene-1-sulfinic acid is O=S(O)C1(F)CC=CC(c2ccccc2)C1(F)F.
What is the InChIKey of 1,6,6-trifluoro-5-phenylcyclohex-3-ene-1-sulfinic acid?
The InChIKey is AAUIUNLSXDQQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O2S/c13-11(18(16)17)8-4-7-10(12(11,14)15)9-5-2-1-3-6-9/h1-7,10H,8H2,(H,16,17).
What are the key properties of 1,6,6-trifluoro-5-phenylcyclohex-3-ene-1-sulfinic acid?
1,6,6-trifluoro-5-phenylcyclohex-3-ene-1-sulfinic acid has a molecular weight of 276.28 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6,6-trifluoro-5-phenylcyclohex-3-ene-1-sulfinic acid is sourced from PubChem (CID 24785404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).