bromo-[3-methyl-5-(4-methylphenyl)sulfonyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enyl]-triphenyl-λ5-phosphane

C40H46BrO2PS — CID 72652811

IUPACbromo-[3-methyl-5-(4-methylphenyl)sulfonyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enyl]-triphenyl-λ5-phosphane
SMILESCC(=CCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1)CC(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C40H46BrO2PS/c1-31-23-25-37(26-24-31)45(42,43)38(39-33(3)16-15-28-40(39,4)5)30-32(2)27-29-44(41,34-17-9-6-10-18-34,35-19-11-7-12-20-35)36-21-13-8-14-22-36/h6-14,17-27,38H,15-16,28-30H2,1-5H3
InChIKeyIZDKDFDQTPDJFW-UHFFFAOYSA-N
MW701.75 g/mol
LogP9.84
Rot. Bonds10

About bromo-[3-methyl-5-(4-methylphenyl)sulfonyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enyl]-triphenyl-λ5-phosphane

bromo-[3-methyl-5-(4-methylphenyl)sulfonyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enyl]-triphenyl-λ5-phosphane (PubChem CID 72652811) has the molecular formula C40H46BrO2PS and a molecular weight of 701.75 g/mol. Its IUPAC name is bromo-[3-methyl-5-(4-methylphenyl)sulfonyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enyl]-triphenyl-λ5-phosphane.

Molecular Properties

Compound Namebromo-[3-methyl-5-(4-methylphenyl)sulfonyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enyl]-triphenyl-λ5-phosphane
PubChem CID72652811
Molecular FormulaC40H46BrO2PS
Molecular Weight701.75 g/mol
Exact Mass700.21
IUPAC Namebromo-[3-methyl-5-(4-methylphenyl)sulfonyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enyl]-triphenyl-λ5-phosphane
SMILESCC(=CCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1)CC(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C40H46BrO2PS/c1-31-23-25-37(26-24-31)45(42,43)38(39-33(3)16-15-28-40(39,4)5)30-32(2)27-29-44(41,34-17-9-6-10-18-34,35-19-11-7-12-20-35)36-21-13-8-14-22-36/h6-14,17-27,38H,15-16,28-30H2,1-5H3
InChIKeyIZDKDFDQTPDJFW-UHFFFAOYSA-N
XLogP9.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.75
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bromo-[3-methyl-5-(4-methylphenyl)sulfonyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enyl]-triphenyl-λ5-phosphane?
The IUPAC name of bromo-[3-methyl-5-(4-methylphenyl)sulfonyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enyl]-triphenyl-λ5-phosphane (CID 72652811) is bromo-[3-methyl-5-(4-methylphenyl)sulfonyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enyl]-triphenyl-λ5-phosphane.
What is the SMILES notation for bromo-[3-methyl-5-(4-methylphenyl)sulfonyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enyl]-triphenyl-λ5-phosphane?
The canonical SMILES for bromo-[3-methyl-5-(4-methylphenyl)sulfonyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enyl]-triphenyl-λ5-phosphane is CC(=CCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1)CC(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of bromo-[3-methyl-5-(4-methylphenyl)sulfonyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enyl]-triphenyl-λ5-phosphane?
The InChIKey is IZDKDFDQTPDJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46BrO2PS/c1-31-23-25-37(26-24-31)45(42,43)38(39-33(3)16-15-28-40(39,4)5)30-32(2)27-29-44(41,34-17-9-6-10-18-34,35-19-11-7-12-20-35)36-21-13-8-14-22-36/h6-14,17-27,38H,15-16,28-30H2,1-5H3.
What are the key properties of bromo-[3-methyl-5-(4-methylphenyl)sulfonyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enyl]-triphenyl-λ5-phosphane?
bromo-[3-methyl-5-(4-methylphenyl)sulfonyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enyl]-triphenyl-λ5-phosphane has a molecular weight of 701.75 g/mol, XLogP of 9.84, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-[3-methyl-5-(4-methylphenyl)sulfonyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enyl]-triphenyl-λ5-phosphane is sourced from PubChem (CID 72652811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).