(Z)-3-methyl-2-(4-methylphenyl)sulfonyl-1-phenyl-1-phenylselanylhex-1-en-3-ol

C26H28O3SSe — CID 11005584

IUPAC(Z)-3-methyl-2-(4-methylphenyl)sulfonyl-1-phenyl-1-phenylselanylhex-1-en-3-ol
SMILESCCCC(C)(O)/C(=C(/[Se]c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H28O3SSe/c1-4-19-26(3,27)25(30(28,29)22-17-15-20(2)16-18-22)24(21-11-7-5-8-12-21)31-23-13-9-6-10-14-23/h5-18,27H,4,19H2,1-3H3/b25-24-
InChIKeyRJCNEJSTBCPLBV-IZHYLOQSSA-N
MW499.53 g/mol
LogP4.72
Rot. Bonds8

About (Z)-3-methyl-2-(4-methylphenyl)sulfonyl-1-phenyl-1-phenylselanylhex-1-en-3-ol

(Z)-3-methyl-2-(4-methylphenyl)sulfonyl-1-phenyl-1-phenylselanylhex-1-en-3-ol (PubChem CID 11005584) has the molecular formula C26H28O3SSe and a molecular weight of 499.53 g/mol. Its IUPAC name is (Z)-3-methyl-2-(4-methylphenyl)sulfonyl-1-phenyl-1-phenylselanylhex-1-en-3-ol.

Molecular Properties

Compound Name(Z)-3-methyl-2-(4-methylphenyl)sulfonyl-1-phenyl-1-phenylselanylhex-1-en-3-ol
PubChem CID11005584
Molecular FormulaC26H28O3SSe
Molecular Weight499.53 g/mol
Exact Mass500.09
IUPAC Name(Z)-3-methyl-2-(4-methylphenyl)sulfonyl-1-phenyl-1-phenylselanylhex-1-en-3-ol
SMILESCCCC(C)(O)/C(=C(/[Se]c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H28O3SSe/c1-4-19-26(3,27)25(30(28,29)22-17-15-20(2)16-18-22)24(21-11-7-5-8-12-21)31-23-13-9-6-10-14-23/h5-18,27H,4,19H2,1-3H3/b25-24-
InChIKeyRJCNEJSTBCPLBV-IZHYLOQSSA-N
XLogP4.72
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-methyl-2-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one
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4-methyl-N-(2-phenylselanylprop-2-enyl)benzenesulfonamide
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1-methyl-4-(3-phenyl-2-phenylselanylprop-1-enyl)sulfonylbenzene
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4-methylbenzenesulfonic acid;tritert-butylphosphane
CID 173086040
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Frequently Asked Questions

What is the IUPAC name of (Z)-3-methyl-2-(4-methylphenyl)sulfonyl-1-phenyl-1-phenylselanylhex-1-en-3-ol?
The IUPAC name of (Z)-3-methyl-2-(4-methylphenyl)sulfonyl-1-phenyl-1-phenylselanylhex-1-en-3-ol (CID 11005584) is (Z)-3-methyl-2-(4-methylphenyl)sulfonyl-1-phenyl-1-phenylselanylhex-1-en-3-ol.
What is the SMILES notation for (Z)-3-methyl-2-(4-methylphenyl)sulfonyl-1-phenyl-1-phenylselanylhex-1-en-3-ol?
The canonical SMILES for (Z)-3-methyl-2-(4-methylphenyl)sulfonyl-1-phenyl-1-phenylselanylhex-1-en-3-ol is CCCC(C)(O)/C(=C(/[Se]c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (Z)-3-methyl-2-(4-methylphenyl)sulfonyl-1-phenyl-1-phenylselanylhex-1-en-3-ol?
The InChIKey is RJCNEJSTBCPLBV-IZHYLOQSSA-N. The full InChI is InChI=1S/C26H28O3SSe/c1-4-19-26(3,27)25(30(28,29)22-17-15-20(2)16-18-22)24(21-11-7-5-8-12-21)31-23-13-9-6-10-14-23/h5-18,27H,4,19H2,1-3H3/b25-24-.
What are the key properties of (Z)-3-methyl-2-(4-methylphenyl)sulfonyl-1-phenyl-1-phenylselanylhex-1-en-3-ol?
(Z)-3-methyl-2-(4-methylphenyl)sulfonyl-1-phenyl-1-phenylselanylhex-1-en-3-ol has a molecular weight of 499.53 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methyl-2-(4-methylphenyl)sulfonyl-1-phenyl-1-phenylselanylhex-1-en-3-ol is sourced from PubChem (CID 11005584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).