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

C27H30O3SSe — CID 101184791

IUPAC(Z)-2-(4-methylphenyl)sulfonyl-1-phenyl-3-phenylselanyloct-2-en-1-ol
SMILESCCCCC/C([Se]c1ccccc1)=C(\C(O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H30O3SSe/c1-3-4-7-16-25(32-24-14-10-6-11-15-24)27(26(28)22-12-8-5-9-13-22)31(29,30)23-19-17-21(2)18-20-23/h5-6,8-15,17-20,26,28H,3-4,7,16H2,1-2H3/b27-25-
InChIKeyXVJSUYWFAPOUTI-RFBIWTDZSA-N
MW513.56 g/mol
LogP5.32
Rot. Bonds10

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

(Z)-2-(4-methylphenyl)sulfonyl-1-phenyl-3-phenylselanyloct-2-en-1-ol (PubChem CID 101184791) has the molecular formula C27H30O3SSe and a molecular weight of 513.56 g/mol. Its IUPAC name is (Z)-2-(4-methylphenyl)sulfonyl-1-phenyl-3-phenylselanyloct-2-en-1-ol.

Molecular Properties

Compound Name(Z)-2-(4-methylphenyl)sulfonyl-1-phenyl-3-phenylselanyloct-2-en-1-ol
PubChem CID101184791
Molecular FormulaC27H30O3SSe
Molecular Weight513.56 g/mol
Exact Mass514.11
IUPAC Name(Z)-2-(4-methylphenyl)sulfonyl-1-phenyl-3-phenylselanyloct-2-en-1-ol
SMILESCCCCC/C([Se]c1ccccc1)=C(\C(O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H30O3SSe/c1-3-4-7-16-25(32-24-14-10-6-11-15-24)27(26(28)22-12-8-5-9-13-22)31(29,30)23-19-17-21(2)18-20-23/h5-6,8-15,17-20,26,28H,3-4,7,16H2,1-2H3/b27-25-
InChIKeyXVJSUYWFAPOUTI-RFBIWTDZSA-N
XLogP5.32
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-diphenylphosphoryl-1-(4-methylphenyl)sulfonylhexan-1-imine
CID 123625875
[(E)-2-phenylselanylhept-2-en-3-yl] 4-methylbenzenesulfonate
CID 134932595
(2Z)-2-[(4-methylphenyl)sulfinylmethylidene]-1-phenylheptan-1-ol
CID 177426448
(Z)-3-methyl-2-(4-methylphenyl)sulfonyl-1-phenyl-1-phenylselanylhex-1-en-3-ol
CID 11005584
(Z)-3-(benzenesulfonyl)-1-phenylundec-2-en-1-ol
CID 10643896
1-[8-(benzenesulfonyl)-10-phenyl-6-phenylselanyldeca-5,7-dien-9-yn-5-yl]sulfonyl-4-methylbenzene
CID 57359431
dimethyl-[(Z)-1-(4-methylphenyl)sulfonyloct-1-en-2-yl]-phenylsilane
CID 135057520
4-methylbenzenesulfonic acid;undecan-1-ol
CID 71361989
tetradecyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 3751580
tetradecyl (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 98199461
heptan-2-ol;4-methylbenzenesulfonic acid
CID 71366776
4-methylbenzenesulfonic acid;octadecanamide
CID 174323507

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-methylphenyl)sulfonyl-1-phenyl-3-phenylselanyloct-2-en-1-ol?
The IUPAC name of (Z)-2-(4-methylphenyl)sulfonyl-1-phenyl-3-phenylselanyloct-2-en-1-ol (CID 101184791) is (Z)-2-(4-methylphenyl)sulfonyl-1-phenyl-3-phenylselanyloct-2-en-1-ol.
What is the SMILES notation for (Z)-2-(4-methylphenyl)sulfonyl-1-phenyl-3-phenylselanyloct-2-en-1-ol?
The canonical SMILES for (Z)-2-(4-methylphenyl)sulfonyl-1-phenyl-3-phenylselanyloct-2-en-1-ol is CCCCC/C([Se]c1ccccc1)=C(\C(O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (Z)-2-(4-methylphenyl)sulfonyl-1-phenyl-3-phenylselanyloct-2-en-1-ol?
The InChIKey is XVJSUYWFAPOUTI-RFBIWTDZSA-N. The full InChI is InChI=1S/C27H30O3SSe/c1-3-4-7-16-25(32-24-14-10-6-11-15-24)27(26(28)22-12-8-5-9-13-22)31(29,30)23-19-17-21(2)18-20-23/h5-6,8-15,17-20,26,28H,3-4,7,16H2,1-2H3/b27-25-.
What are the key properties of (Z)-2-(4-methylphenyl)sulfonyl-1-phenyl-3-phenylselanyloct-2-en-1-ol?
(Z)-2-(4-methylphenyl)sulfonyl-1-phenyl-3-phenylselanyloct-2-en-1-ol has a molecular weight of 513.56 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-methylphenyl)sulfonyl-1-phenyl-3-phenylselanyloct-2-en-1-ol is sourced from PubChem (CID 101184791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).