1-[(Z)-2-bromo-1,2-diphenylethenyl]sulfonyl-4-methylbenzene

C21H17BrO2S — CID 12501714

IUPAC1-[(Z)-2-bromo-1,2-diphenylethenyl]sulfonyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)/C(=C(\Br)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H17BrO2S/c1-16-12-14-19(15-13-16)25(23,24)21(18-10-6-3-7-11-18)20(22)17-8-4-2-5-9-17/h2-15H,1H3/b21-20-
InChIKeyCPAXNXCTPKOPTH-MRCUWXFGSA-N
MW413.34 g/mol
LogP5.69
Rot. Bonds4

About 1-[(Z)-2-bromo-1,2-diphenylethenyl]sulfonyl-4-methylbenzene

1-[(Z)-2-bromo-1,2-diphenylethenyl]sulfonyl-4-methylbenzene (PubChem CID 12501714) has the molecular formula C21H17BrO2S and a molecular weight of 413.34 g/mol. Its IUPAC name is 1-[(Z)-2-bromo-1,2-diphenylethenyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(Z)-2-bromo-1,2-diphenylethenyl]sulfonyl-4-methylbenzene
PubChem CID12501714
Molecular FormulaC21H17BrO2S
Molecular Weight413.34 g/mol
Exact Mass412.01
IUPAC Name1-[(Z)-2-bromo-1,2-diphenylethenyl]sulfonyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)/C(=C(\Br)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H17BrO2S/c1-16-12-14-19(15-13-16)25(23,24)21(18-10-6-3-7-11-18)20(22)17-8-4-2-5-9-17/h2-15H,1H3/b21-20-
InChIKeyCPAXNXCTPKOPTH-MRCUWXFGSA-N
XLogP5.69
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.34
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-bromo-1,2-diphenylethenyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[(Z)-2-bromo-1,2-diphenylethenyl]sulfonyl-4-methylbenzene (CID 12501714) is 1-[(Z)-2-bromo-1,2-diphenylethenyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[(Z)-2-bromo-1,2-diphenylethenyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[(Z)-2-bromo-1,2-diphenylethenyl]sulfonyl-4-methylbenzene is Cc1ccc(S(=O)(=O)/C(=C(\Br)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-[(Z)-2-bromo-1,2-diphenylethenyl]sulfonyl-4-methylbenzene?
The InChIKey is CPAXNXCTPKOPTH-MRCUWXFGSA-N. The full InChI is InChI=1S/C21H17BrO2S/c1-16-12-14-19(15-13-16)25(23,24)21(18-10-6-3-7-11-18)20(22)17-8-4-2-5-9-17/h2-15H,1H3/b21-20-.
What are the key properties of 1-[(Z)-2-bromo-1,2-diphenylethenyl]sulfonyl-4-methylbenzene?
1-[(Z)-2-bromo-1,2-diphenylethenyl]sulfonyl-4-methylbenzene has a molecular weight of 413.34 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-bromo-1,2-diphenylethenyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 12501714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).