3-(benzenesulfonyl)-1-(4-bromophenyl)-3-(4-tert-butylphenyl)propan-1-one

C25H25BrO3S — CID 2884844

IUPAC3-(benzenesulfonyl)-1-(4-bromophenyl)-3-(4-tert-butylphenyl)propan-1-one
SMILESCC(C)(C)c1ccc(C(CC(=O)c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H25BrO3S/c1-25(2,3)20-13-9-19(10-14-20)24(30(28,29)22-7-5-4-6-8-22)17-23(27)18-11-15-21(26)16-12-18/h4-16,24H,17H2,1-3H3
InChIKeyNPUZWFNGQOBMJR-UHFFFAOYSA-N
MW485.44 g/mol
LogP6.53
Rot. Bonds6

About 3-(benzenesulfonyl)-1-(4-bromophenyl)-3-(4-tert-butylphenyl)propan-1-one

3-(benzenesulfonyl)-1-(4-bromophenyl)-3-(4-tert-butylphenyl)propan-1-one (PubChem CID 2884844) has the molecular formula C25H25BrO3S and a molecular weight of 485.44 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-(4-bromophenyl)-3-(4-tert-butylphenyl)propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-(4-bromophenyl)-3-(4-tert-butylphenyl)propan-1-one
PubChem CID2884844
Molecular FormulaC25H25BrO3S
Molecular Weight485.44 g/mol
Exact Mass484.07
IUPAC Name3-(benzenesulfonyl)-1-(4-bromophenyl)-3-(4-tert-butylphenyl)propan-1-one
SMILESCC(C)(C)c1ccc(C(CC(=O)c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H25BrO3S/c1-25(2,3)20-13-9-19(10-14-20)24(30(28,29)22-7-5-4-6-8-22)17-23(27)18-11-15-21(26)16-12-18/h4-16,24H,17H2,1-3H3
InChIKeyNPUZWFNGQOBMJR-UHFFFAOYSA-N
XLogP6.53
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.44
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-(4-bromophenyl)-3-(4-tert-butylphenyl)propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-(4-bromophenyl)-3-(4-tert-butylphenyl)propan-1-one (CID 2884844) is 3-(benzenesulfonyl)-1-(4-bromophenyl)-3-(4-tert-butylphenyl)propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-(4-bromophenyl)-3-(4-tert-butylphenyl)propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-(4-bromophenyl)-3-(4-tert-butylphenyl)propan-1-one is CC(C)(C)c1ccc(C(CC(=O)c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 3-(benzenesulfonyl)-1-(4-bromophenyl)-3-(4-tert-butylphenyl)propan-1-one?
The InChIKey is NPUZWFNGQOBMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrO3S/c1-25(2,3)20-13-9-19(10-14-20)24(30(28,29)22-7-5-4-6-8-22)17-23(27)18-11-15-21(26)16-12-18/h4-16,24H,17H2,1-3H3.
What are the key properties of 3-(benzenesulfonyl)-1-(4-bromophenyl)-3-(4-tert-butylphenyl)propan-1-one?
3-(benzenesulfonyl)-1-(4-bromophenyl)-3-(4-tert-butylphenyl)propan-1-one has a molecular weight of 485.44 g/mol, XLogP of 6.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-(4-bromophenyl)-3-(4-tert-butylphenyl)propan-1-one is sourced from PubChem (CID 2884844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).