(E)-4-(benzenesulfonyl)-3,9-dimethyl-1,11-diphenylundec-8-en-3-ol

C31H38O3S — CID 134981790

IUPAC(E)-4-(benzenesulfonyl)-3,9-dimethyl-1,11-diphenylundec-8-en-3-ol
SMILESC/C(=C\CCCC(C(C)(O)CCc1ccccc1)S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIInChI=1S/C31H38O3S/c1-26(22-23-27-15-6-3-7-16-27)14-12-13-21-30(35(33,34)29-19-10-5-11-20-29)31(2,32)25-24-28-17-8-4-9-18-28/h3-11,14-20,30,32H,12-13,21-25H2,1-2H3/b26-14+
InChIKeyPKFPFCYEXXKDGZ-VULFUBBASA-N
MW490.71 g/mol
LogP6.96
Rot. Bonds13

About (E)-4-(benzenesulfonyl)-3,9-dimethyl-1,11-diphenylundec-8-en-3-ol

(E)-4-(benzenesulfonyl)-3,9-dimethyl-1,11-diphenylundec-8-en-3-ol (PubChem CID 134981790) has the molecular formula C31H38O3S and a molecular weight of 490.71 g/mol. Its IUPAC name is (E)-4-(benzenesulfonyl)-3,9-dimethyl-1,11-diphenylundec-8-en-3-ol.

Molecular Properties

Compound Name(E)-4-(benzenesulfonyl)-3,9-dimethyl-1,11-diphenylundec-8-en-3-ol
PubChem CID134981790
Molecular FormulaC31H38O3S
Molecular Weight490.71 g/mol
Exact Mass490.25
IUPAC Name(E)-4-(benzenesulfonyl)-3,9-dimethyl-1,11-diphenylundec-8-en-3-ol
SMILESC/C(=C\CCCC(C(C)(O)CCc1ccccc1)S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIInChI=1S/C31H38O3S/c1-26(22-23-27-15-6-3-7-16-27)14-12-13-21-30(35(33,34)29-19-10-5-11-20-29)31(2,32)25-24-28-17-8-4-9-18-28/h3-11,14-20,30,32H,12-13,21-25H2,1-2H3/b26-14+
InChIKeyPKFPFCYEXXKDGZ-VULFUBBASA-N
XLogP6.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.71
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 822356
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5,5-Bis(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pent-4-en-1-ol
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4-(4-Methylsulfonylphenyl)-5,5-diphenylpent-4-en-1-ol
CID 155541121
5-(4-Methylsulfonylphenyl)-6,6-diphenylhex-5-en-1-ol
CID 155552943
1,1'-[(Phenylsulfonyl)methanediyl]dibenzene
CID 225270
4-Methyl-2,6-diphenylthian-4-ol
CID 4455365
1-[(4-Methylphenyl)sulfonyl]-2-phenylpropan-2-ol
CID 15850358
1-((Phenylsulfinyl)methyl)cyclohexanol
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2-Allyl-2-methyl-1-((phenylsulfinyl)methyl)cyclohexanol
CID 363790
2-(Benzenesulfonyl)-2-fluoro-1,1-diphenylethanol
CID 13460269
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CID 101783932

Frequently Asked Questions

What is the IUPAC name of (E)-4-(benzenesulfonyl)-3,9-dimethyl-1,11-diphenylundec-8-en-3-ol?
The IUPAC name of (E)-4-(benzenesulfonyl)-3,9-dimethyl-1,11-diphenylundec-8-en-3-ol (CID 134981790) is (E)-4-(benzenesulfonyl)-3,9-dimethyl-1,11-diphenylundec-8-en-3-ol.
What is the SMILES notation for (E)-4-(benzenesulfonyl)-3,9-dimethyl-1,11-diphenylundec-8-en-3-ol?
The canonical SMILES for (E)-4-(benzenesulfonyl)-3,9-dimethyl-1,11-diphenylundec-8-en-3-ol is C/C(=C\CCCC(C(C)(O)CCc1ccccc1)S(=O)(=O)c1ccccc1)CCc1ccccc1.
What is the InChIKey of (E)-4-(benzenesulfonyl)-3,9-dimethyl-1,11-diphenylundec-8-en-3-ol?
The InChIKey is PKFPFCYEXXKDGZ-VULFUBBASA-N. The full InChI is InChI=1S/C31H38O3S/c1-26(22-23-27-15-6-3-7-16-27)14-12-13-21-30(35(33,34)29-19-10-5-11-20-29)31(2,32)25-24-28-17-8-4-9-18-28/h3-11,14-20,30,32H,12-13,21-25H2,1-2H3/b26-14+.
What are the key properties of (E)-4-(benzenesulfonyl)-3,9-dimethyl-1,11-diphenylundec-8-en-3-ol?
(E)-4-(benzenesulfonyl)-3,9-dimethyl-1,11-diphenylundec-8-en-3-ol has a molecular weight of 490.71 g/mol, XLogP of 6.96, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(benzenesulfonyl)-3,9-dimethyl-1,11-diphenylundec-8-en-3-ol is sourced from PubChem (CID 134981790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).