1-[3-(4-bromophenyl)sulfonyl-2-methylphenyl]-2-methyl-3-phenylbenzene

C26H21BrO2S — CID 174288890

IUPAC1-[3-(4-bromophenyl)sulfonyl-2-methylphenyl]-2-methyl-3-phenylbenzene
SMILESCc1c(-c2ccccc2)cccc1-c1cccc(S(=O)(=O)c2ccc(Br)cc2)c1C
InChIInChI=1S/C26H21BrO2S/c1-18-23(20-8-4-3-5-9-20)10-6-11-24(18)25-12-7-13-26(19(25)2)30(28,29)22-16-14-21(27)15-17-22/h3-17H,1-2H3
InChIKeyXXJZEIMOUIDFGN-UHFFFAOYSA-N
MW477.42 g/mol
LogP7.23
Rot. Bonds4

About 1-[3-(4-bromophenyl)sulfonyl-2-methylphenyl]-2-methyl-3-phenylbenzene

1-[3-(4-bromophenyl)sulfonyl-2-methylphenyl]-2-methyl-3-phenylbenzene (PubChem CID 174288890) has the molecular formula C26H21BrO2S and a molecular weight of 477.42 g/mol. Its IUPAC name is 1-[3-(4-bromophenyl)sulfonyl-2-methylphenyl]-2-methyl-3-phenylbenzene.

Molecular Properties

Compound Name1-[3-(4-bromophenyl)sulfonyl-2-methylphenyl]-2-methyl-3-phenylbenzene
PubChem CID174288890
Molecular FormulaC26H21BrO2S
Molecular Weight477.42 g/mol
Exact Mass476.04
IUPAC Name1-[3-(4-bromophenyl)sulfonyl-2-methylphenyl]-2-methyl-3-phenylbenzene
SMILESCc1c(-c2ccccc2)cccc1-c1cccc(S(=O)(=O)c2ccc(Br)cc2)c1C
InChIInChI=1S/C26H21BrO2S/c1-18-23(20-8-4-3-5-9-20)10-6-11-24(18)25-12-7-13-26(19(25)2)30(28,29)22-16-14-21(27)15-17-22/h3-17H,1-2H3
InChIKeyXXJZEIMOUIDFGN-UHFFFAOYSA-N
XLogP7.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.42
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromophenyl)sulfonyl-2-methylphenyl]-2-methyl-3-phenylbenzene?
The IUPAC name of 1-[3-(4-bromophenyl)sulfonyl-2-methylphenyl]-2-methyl-3-phenylbenzene (CID 174288890) is 1-[3-(4-bromophenyl)sulfonyl-2-methylphenyl]-2-methyl-3-phenylbenzene.
What is the SMILES notation for 1-[3-(4-bromophenyl)sulfonyl-2-methylphenyl]-2-methyl-3-phenylbenzene?
The canonical SMILES for 1-[3-(4-bromophenyl)sulfonyl-2-methylphenyl]-2-methyl-3-phenylbenzene is Cc1c(-c2ccccc2)cccc1-c1cccc(S(=O)(=O)c2ccc(Br)cc2)c1C.
What is the InChIKey of 1-[3-(4-bromophenyl)sulfonyl-2-methylphenyl]-2-methyl-3-phenylbenzene?
The InChIKey is XXJZEIMOUIDFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrO2S/c1-18-23(20-8-4-3-5-9-20)10-6-11-24(18)25-12-7-13-26(19(25)2)30(28,29)22-16-14-21(27)15-17-22/h3-17H,1-2H3.
What are the key properties of 1-[3-(4-bromophenyl)sulfonyl-2-methylphenyl]-2-methyl-3-phenylbenzene?
1-[3-(4-bromophenyl)sulfonyl-2-methylphenyl]-2-methyl-3-phenylbenzene has a molecular weight of 477.42 g/mol, XLogP of 7.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromophenyl)sulfonyl-2-methylphenyl]-2-methyl-3-phenylbenzene is sourced from PubChem (CID 174288890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).