(11-ethenyl-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-(4-methylphenyl)sulfonyloxyacetate

C25H34O5S — CID 145362822

IUPAC(11-ethenyl-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-(4-methylphenyl)sulfonyloxyacetate
SMILESC=CC1CCC2C3CCCC12CCCCC3OC(=O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H34O5S/c1-3-19-11-14-22-21-7-6-16-25(19,22)15-5-4-8-23(21)30-24(26)17-29-31(27,28)20-12-9-18(2)10-13-20/h3,9-10,12-13,19,21-23H,1,4-8,11,14-17H2,2H3
InChIKeyUIRYIEWIVOKLDE-UHFFFAOYSA-N
MW446.61 g/mol
LogP5.18
Rot. Bonds6

About (11-ethenyl-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-(4-methylphenyl)sulfonyloxyacetate

(11-ethenyl-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-(4-methylphenyl)sulfonyloxyacetate (PubChem CID 145362822) has the molecular formula C25H34O5S and a molecular weight of 446.61 g/mol. Its IUPAC name is (11-ethenyl-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-(4-methylphenyl)sulfonyloxyacetate.

Molecular Properties

Compound Name(11-ethenyl-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-(4-methylphenyl)sulfonyloxyacetate
PubChem CID145362822
Molecular FormulaC25H34O5S
Molecular Weight446.61 g/mol
Exact Mass446.21
IUPAC Name(11-ethenyl-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-(4-methylphenyl)sulfonyloxyacetate
SMILESC=CC1CCC2C3CCCC12CCCCC3OC(=O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H34O5S/c1-3-19-11-14-22-21-7-6-16-25(19,22)15-5-4-8-23(21)30-24(26)17-29-31(27,28)20-12-9-18(2)10-13-20/h3,9-10,12-13,19,21-23H,1,4-8,11,14-17H2,2H3
InChIKeyUIRYIEWIVOKLDE-UHFFFAOYSA-N
XLogP5.18
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.61
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (11-ethenyl-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-(4-methylphenyl)sulfonyloxyacetate?
The IUPAC name of (11-ethenyl-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-(4-methylphenyl)sulfonyloxyacetate (CID 145362822) is (11-ethenyl-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-(4-methylphenyl)sulfonyloxyacetate.
What is the SMILES notation for (11-ethenyl-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-(4-methylphenyl)sulfonyloxyacetate?
The canonical SMILES for (11-ethenyl-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-(4-methylphenyl)sulfonyloxyacetate is C=CC1CCC2C3CCCC12CCCCC3OC(=O)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (11-ethenyl-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-(4-methylphenyl)sulfonyloxyacetate?
The InChIKey is UIRYIEWIVOKLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O5S/c1-3-19-11-14-22-21-7-6-16-25(19,22)15-5-4-8-23(21)30-24(26)17-29-31(27,28)20-12-9-18(2)10-13-20/h3,9-10,12-13,19,21-23H,1,4-8,11,14-17H2,2H3.
What are the key properties of (11-ethenyl-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-(4-methylphenyl)sulfonyloxyacetate?
(11-ethenyl-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-(4-methylphenyl)sulfonyloxyacetate has a molecular weight of 446.61 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11-ethenyl-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-(4-methylphenyl)sulfonyloxyacetate is sourced from PubChem (CID 145362822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).