[9-(benzenesulfonyl)-6-chloro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dienoxy]-[1-tritio-2-(tritiomethyl)but-3-en-2-yl]silane

C31H47ClO3SSi — CID 173376579

IUPAC[9-(benzenesulfonyl)-6-chloro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dienoxy]-[1-tritio-2-(tritiomethyl)but-3-en-2-yl]silane
SMILES[3H]CC(C=C)(C[3H])[SiH2]OCC=C(C)CCC(Cl)C(C)=CC(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H47ClO3SSi/c1-9-31(7,8)37-35-21-19-23(2)17-18-27(32)25(4)22-28(29-24(3)14-13-20-30(29,5)6)36(33,34)26-15-11-10-12-16-26/h9-12,15-16,19,22,27-28H,1,13-14,17-18,20-21,37H2,2-8H3/i7T,8T
InChIKeyVZMNHOKHGGHHQS-PTGCLLIWSA-N
MW567.34 g/mol
LogP8.12
Rot. Bonds15

About [9-(benzenesulfonyl)-6-chloro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dienoxy]-[1-tritio-2-(tritiomethyl)but-3-en-2-yl]silane

[9-(benzenesulfonyl)-6-chloro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dienoxy]-[1-tritio-2-(tritiomethyl)but-3-en-2-yl]silane (PubChem CID 173376579) has the molecular formula C31H47ClO3SSi and a molecular weight of 567.34 g/mol. Its IUPAC name is [9-(benzenesulfonyl)-6-chloro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dienoxy]-[1-tritio-2-(tritiomethyl)but-3-en-2-yl]silane.

Molecular Properties

Compound Name[9-(benzenesulfonyl)-6-chloro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dienoxy]-[1-tritio-2-(tritiomethyl)but-3-en-2-yl]silane
PubChem CID173376579
Molecular FormulaC31H47ClO3SSi
Molecular Weight567.34 g/mol
Exact Mass566.29
IUPAC Name[9-(benzenesulfonyl)-6-chloro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dienoxy]-[1-tritio-2-(tritiomethyl)but-3-en-2-yl]silane
SMILES[3H]CC(C=C)(C[3H])[SiH2]OCC=C(C)CCC(Cl)C(C)=CC(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H47ClO3SSi/c1-9-31(7,8)37-35-21-19-23(2)17-18-27(32)25(4)22-28(29-24(3)14-13-20-30(29,5)6)36(33,34)26-15-11-10-12-16-26/h9-12,15-16,19,22,27-28H,1,13-14,17-18,20-21,37H2,2-8H3/i7T,8T
InChIKeyVZMNHOKHGGHHQS-PTGCLLIWSA-N
XLogP8.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.34
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 [9-(benzenesulfonyl)-6-chloro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dienoxy]-[1-tritio-2-(tritiomethyl)but-3-en-2-yl]silane?
The IUPAC name of [9-(benzenesulfonyl)-6-chloro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dienoxy]-[1-tritio-2-(tritiomethyl)but-3-en-2-yl]silane (CID 173376579) is [9-(benzenesulfonyl)-6-chloro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dienoxy]-[1-tritio-2-(tritiomethyl)but-3-en-2-yl]silane.
What is the SMILES notation for [9-(benzenesulfonyl)-6-chloro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dienoxy]-[1-tritio-2-(tritiomethyl)but-3-en-2-yl]silane?
The canonical SMILES for [9-(benzenesulfonyl)-6-chloro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dienoxy]-[1-tritio-2-(tritiomethyl)but-3-en-2-yl]silane is [3H]CC(C=C)(C[3H])[SiH2]OCC=C(C)CCC(Cl)C(C)=CC(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [9-(benzenesulfonyl)-6-chloro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dienoxy]-[1-tritio-2-(tritiomethyl)but-3-en-2-yl]silane?
The InChIKey is VZMNHOKHGGHHQS-PTGCLLIWSA-N. The full InChI is InChI=1S/C31H47ClO3SSi/c1-9-31(7,8)37-35-21-19-23(2)17-18-27(32)25(4)22-28(29-24(3)14-13-20-30(29,5)6)36(33,34)26-15-11-10-12-16-26/h9-12,15-16,19,22,27-28H,1,13-14,17-18,20-21,37H2,2-8H3/i7T,8T.
What are the key properties of [9-(benzenesulfonyl)-6-chloro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dienoxy]-[1-tritio-2-(tritiomethyl)but-3-en-2-yl]silane?
[9-(benzenesulfonyl)-6-chloro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dienoxy]-[1-tritio-2-(tritiomethyl)but-3-en-2-yl]silane has a molecular weight of 567.34 g/mol, XLogP of 8.12, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(benzenesulfonyl)-6-chloro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dienoxy]-[1-tritio-2-(tritiomethyl)but-3-en-2-yl]silane is sourced from PubChem (CID 173376579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).