13-(benzenesulfonyl)-9,11-bis(triethylsilyloxy)tridec-6-en-5-ol

C31H58O5SSi2 — CID 140883999

IUPAC13-(benzenesulfonyl)-9,11-bis(triethylsilyloxy)tridec-6-en-5-ol
SMILESCCCCC(O)C=CCC(CC(CCS(=O)(=O)c1ccccc1)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC
InChIInChI=1S/C31H58O5SSi2/c1-8-15-20-28(32)21-19-22-29(35-38(9-2,10-3)11-4)27-30(36-39(12-5,13-6)14-7)25-26-37(33,34)31-23-17-16-18-24-31/h16-19,21,23-24,28-30,32H,8-15,20,22,25-27H2,1-7H3
InChIKeyMKUPDANEMHNRFY-UHFFFAOYSA-N
MW599.04 g/mol
LogP8.52
Rot. Bonds22

About 13-(benzenesulfonyl)-9,11-bis(triethylsilyloxy)tridec-6-en-5-ol

13-(benzenesulfonyl)-9,11-bis(triethylsilyloxy)tridec-6-en-5-ol (PubChem CID 140883999) has the molecular formula C31H58O5SSi2 and a molecular weight of 599.04 g/mol. Its IUPAC name is 13-(benzenesulfonyl)-9,11-bis(triethylsilyloxy)tridec-6-en-5-ol.

Molecular Properties

Compound Name13-(benzenesulfonyl)-9,11-bis(triethylsilyloxy)tridec-6-en-5-ol
PubChem CID140883999
Molecular FormulaC31H58O5SSi2
Molecular Weight599.04 g/mol
Exact Mass598.35
IUPAC Name13-(benzenesulfonyl)-9,11-bis(triethylsilyloxy)tridec-6-en-5-ol
SMILESCCCCC(O)C=CCC(CC(CCS(=O)(=O)c1ccccc1)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC
InChIInChI=1S/C31H58O5SSi2/c1-8-15-20-28(32)21-19-22-29(35-38(9-2,10-3)11-4)27-30(36-39(12-5,13-6)14-7)25-26-37(33,34)31-23-17-16-18-24-31/h16-19,21,23-24,28-30,32H,8-15,20,22,25-27H2,1-7H3
InChIKeyMKUPDANEMHNRFY-UHFFFAOYSA-N
XLogP8.52
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.04
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-(benzenesulfonyl)-9,11-bis(triethylsilyloxy)tridec-6-en-5-ol?
The IUPAC name of 13-(benzenesulfonyl)-9,11-bis(triethylsilyloxy)tridec-6-en-5-ol (CID 140883999) is 13-(benzenesulfonyl)-9,11-bis(triethylsilyloxy)tridec-6-en-5-ol.
What is the SMILES notation for 13-(benzenesulfonyl)-9,11-bis(triethylsilyloxy)tridec-6-en-5-ol?
The canonical SMILES for 13-(benzenesulfonyl)-9,11-bis(triethylsilyloxy)tridec-6-en-5-ol is CCCCC(O)C=CCC(CC(CCS(=O)(=O)c1ccccc1)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC.
What is the InChIKey of 13-(benzenesulfonyl)-9,11-bis(triethylsilyloxy)tridec-6-en-5-ol?
The InChIKey is MKUPDANEMHNRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58O5SSi2/c1-8-15-20-28(32)21-19-22-29(35-38(9-2,10-3)11-4)27-30(36-39(12-5,13-6)14-7)25-26-37(33,34)31-23-17-16-18-24-31/h16-19,21,23-24,28-30,32H,8-15,20,22,25-27H2,1-7H3.
What are the key properties of 13-(benzenesulfonyl)-9,11-bis(triethylsilyloxy)tridec-6-en-5-ol?
13-(benzenesulfonyl)-9,11-bis(triethylsilyloxy)tridec-6-en-5-ol has a molecular weight of 599.04 g/mol, XLogP of 8.52, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(benzenesulfonyl)-9,11-bis(triethylsilyloxy)tridec-6-en-5-ol is sourced from PubChem (CID 140883999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).