5-(benzenesulfonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-2-oxocyclohexane-1-carbaldehyde

C23H20F6O4S — CID 130230346

IUPAC5-(benzenesulfonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-2-oxocyclohexane-1-carbaldehyde
SMILESCC(c1ccc(C2(S(=O)(=O)c3ccccc3)CCC(=O)C(C=O)C2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H20F6O4S/c1-20(22(24,25)26,23(27,28)29)16-7-9-17(10-8-16)21(12-11-19(31)15(13-21)14-30)34(32,33)18-5-3-2-4-6-18/h2-10,14-15H,11-13H2,1H3
InChIKeyLDQJZTBMQCSYQP-UHFFFAOYSA-N
MW506.46 g/mol
LogP5.31
Rot. Bonds5

About 5-(benzenesulfonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-2-oxocyclohexane-1-carbaldehyde

5-(benzenesulfonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-2-oxocyclohexane-1-carbaldehyde (PubChem CID 130230346) has the molecular formula C23H20F6O4S and a molecular weight of 506.46 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-2-oxocyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name5-(benzenesulfonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-2-oxocyclohexane-1-carbaldehyde
PubChem CID130230346
Molecular FormulaC23H20F6O4S
Molecular Weight506.46 g/mol
Exact Mass506.10
IUPAC Name5-(benzenesulfonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-2-oxocyclohexane-1-carbaldehyde
SMILESCC(c1ccc(C2(S(=O)(=O)c3ccccc3)CCC(=O)C(C=O)C2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H20F6O4S/c1-20(22(24,25)26,23(27,28)29)16-7-9-17(10-8-16)21(12-11-19(31)15(13-21)14-30)34(32,33)18-5-3-2-4-6-18/h2-10,14-15H,11-13H2,1H3
InChIKeyLDQJZTBMQCSYQP-UHFFFAOYSA-N
XLogP5.31
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.46
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-2-oxocyclohexane-1-carbaldehyde?
The IUPAC name of 5-(benzenesulfonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-2-oxocyclohexane-1-carbaldehyde (CID 130230346) is 5-(benzenesulfonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-2-oxocyclohexane-1-carbaldehyde.
What is the SMILES notation for 5-(benzenesulfonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-2-oxocyclohexane-1-carbaldehyde?
The canonical SMILES for 5-(benzenesulfonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-2-oxocyclohexane-1-carbaldehyde is CC(c1ccc(C2(S(=O)(=O)c3ccccc3)CCC(=O)C(C=O)C2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5-(benzenesulfonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-2-oxocyclohexane-1-carbaldehyde?
The InChIKey is LDQJZTBMQCSYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6O4S/c1-20(22(24,25)26,23(27,28)29)16-7-9-17(10-8-16)21(12-11-19(31)15(13-21)14-30)34(32,33)18-5-3-2-4-6-18/h2-10,14-15H,11-13H2,1H3.
What are the key properties of 5-(benzenesulfonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-2-oxocyclohexane-1-carbaldehyde?
5-(benzenesulfonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-2-oxocyclohexane-1-carbaldehyde has a molecular weight of 506.46 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-2-oxocyclohexane-1-carbaldehyde is sourced from PubChem (CID 130230346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).