4-(benzenesulfonyl)-2-bromo-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexan-1-one

C28H23BrF6O4S — CID 123643816

About 4-(benzenesulfonyl)-2-bromo-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexan-1-one

4-(benzenesulfonyl)-2-bromo-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexan-1-one (PubChem CID 123643816) has the molecular formula C28H23BrF6O4S and a molecular weight of 649.45 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-2-bromo-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexan-1-one.

Molecular Properties

• Compound Name: 4-(benzenesulfonyl)-2-bromo-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexan-1-one
• PubChem CID: 123643816
• Molecular Formula: C28H23BrF6O4S
• Molecular Weight: 649.45 g/mol
• Exact Mass: 648.04
• IUPAC Name: 4-(benzenesulfonyl)-2-bromo-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexan-1-one
• SMILES: O=C1CCC(c2ccc(C(OCc3ccccc3)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccccc2)CC1Br
• InChI: InChI=1S/C28H23BrF6O4S/c29-23-17-25(16-15-24(23)36,40(37,38)22-9-5-2-6-10-22)20-11-13-21(14-12-20)26(27(30,31)32,28(33,34)35)39-18-19-7-3-1-4-8-19/h1-14,23H,15-18H2
• InChIKey: OGFODIHKYWPTOL-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.45
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-2-bromo-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexan-1-one?

The IUPAC name of 4-(benzenesulfonyl)-2-bromo-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexan-1-one (CID 123643816) is 4-(benzenesulfonyl)-2-bromo-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexan-1-one.

What is the SMILES notation for 4-(benzenesulfonyl)-2-bromo-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexan-1-one?

The canonical SMILES for 4-(benzenesulfonyl)-2-bromo-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexan-1-one is O=C1CCC(c2ccc(C(OCc3ccccc3)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccccc2)CC1Br.

What is the InChIKey of 4-(benzenesulfonyl)-2-bromo-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexan-1-one?

The InChIKey is OGFODIHKYWPTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrF6O4S/c29-23-17-25(16-15-24(23)36,40(37,38)22-9-5-2-6-10-22)20-11-13-21(14-12-20)26(27(30,31)32,28(33,34)35)39-18-19-7-3-1-4-8-19/h1-14,23H,15-18H2.

What are the key properties of 4-(benzenesulfonyl)-2-bromo-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexan-1-one?

4-(benzenesulfonyl)-2-bromo-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexan-1-one has a molecular weight of 649.45 g/mol, XLogP of 7.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzenesulfonyl)-2-bromo-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexan-1-one is sourced from PubChem (CID 123643816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).