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

C31H38O3S — CID 134981791

IUPAC(Z)-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-WGARJPEWSA-N
MW490.71 g/mol
LogP6.96
Rot. Bonds13

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

(Z)-4-(benzenesulfonyl)-3,9-dimethyl-1,11-diphenylundec-8-en-3-ol (PubChem CID 134981791) has the molecular formula C31H38O3S and a molecular weight of 490.71 g/mol. Its IUPAC name is (Z)-4-(benzenesulfonyl)-3,9-dimethyl-1,11-diphenylundec-8-en-3-ol.

Molecular Properties

Compound Name(Z)-4-(benzenesulfonyl)-3,9-dimethyl-1,11-diphenylundec-8-en-3-ol
PubChem CID134981791
Molecular FormulaC31H38O3S
Molecular Weight490.71 g/mol
Exact Mass490.25
IUPAC Name(Z)-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-WGARJPEWSA-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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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(benzenesulfonyl)-3,9-dimethyl-1,11-diphenylundec-8-en-3-ol?
The IUPAC name of (Z)-4-(benzenesulfonyl)-3,9-dimethyl-1,11-diphenylundec-8-en-3-ol (CID 134981791) is (Z)-4-(benzenesulfonyl)-3,9-dimethyl-1,11-diphenylundec-8-en-3-ol.
What is the SMILES notation for (Z)-4-(benzenesulfonyl)-3,9-dimethyl-1,11-diphenylundec-8-en-3-ol?
The canonical SMILES for (Z)-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 (Z)-4-(benzenesulfonyl)-3,9-dimethyl-1,11-diphenylundec-8-en-3-ol?
The InChIKey is PKFPFCYEXXKDGZ-WGARJPEWSA-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 (Z)-4-(benzenesulfonyl)-3,9-dimethyl-1,11-diphenylundec-8-en-3-ol?
(Z)-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 (Z)-4-(benzenesulfonyl)-3,9-dimethyl-1,11-diphenylundec-8-en-3-ol is sourced from PubChem (CID 134981791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).