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

C27H28F6O5S — CID 130230337

IUPACtert-butyl 5-(benzenesulfonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-2-oxocyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(c2ccc(C(C)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccccc2)CCC1=O
InChIInChI=1S/C27H28F6O5S/c1-23(2,3)38-22(35)20-16-25(15-14-21(20)34,39(36,37)19-8-6-5-7-9-19)18-12-10-17(11-13-18)24(4,26(28,29)30)27(31,32)33/h5-13,20H,14-16H2,1-4H3
InChIKeyIDJPYEMGVPIWNI-UHFFFAOYSA-N
MW578.57 g/mol
LogP6.45
Rot. Bonds5

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

tert-butyl 5-(benzenesulfonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-2-oxocyclohexane-1-carboxylate (PubChem CID 130230337) has the molecular formula C27H28F6O5S and a molecular weight of 578.57 g/mol. Its IUPAC name is tert-butyl 5-(benzenesulfonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(benzenesulfonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-2-oxocyclohexane-1-carboxylate
PubChem CID130230337
Molecular FormulaC27H28F6O5S
Molecular Weight578.57 g/mol
Exact Mass578.16
IUPAC Nametert-butyl 5-(benzenesulfonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-2-oxocyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(c2ccc(C(C)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccccc2)CCC1=O
InChIInChI=1S/C27H28F6O5S/c1-23(2,3)38-22(35)20-16-25(15-14-21(20)34,39(36,37)19-8-6-5-7-9-19)18-12-10-17(11-13-18)24(4,26(28,29)30)27(31,32)33/h5-13,20H,14-16H2,1-4H3
InChIKeyIDJPYEMGVPIWNI-UHFFFAOYSA-N
XLogP6.45
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.57
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(benzenesulfonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-2-oxocyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 5-(benzenesulfonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-2-oxocyclohexane-1-carboxylate (CID 130230337) is tert-butyl 5-(benzenesulfonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(benzenesulfonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 5-(benzenesulfonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-2-oxocyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1CC(c2ccc(C(C)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccccc2)CCC1=O.
What is the InChIKey of tert-butyl 5-(benzenesulfonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-2-oxocyclohexane-1-carboxylate?
The InChIKey is IDJPYEMGVPIWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F6O5S/c1-23(2,3)38-22(35)20-16-25(15-14-21(20)34,39(36,37)19-8-6-5-7-9-19)18-12-10-17(11-13-18)24(4,26(28,29)30)27(31,32)33/h5-13,20H,14-16H2,1-4H3.
What are the key properties of tert-butyl 5-(benzenesulfonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-2-oxocyclohexane-1-carboxylate?
tert-butyl 5-(benzenesulfonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-2-oxocyclohexane-1-carboxylate has a molecular weight of 578.57 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(benzenesulfonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 130230337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).