1-(2-hexadec-9-enoxypropylsulfonyl)hexadecane

C35H70O3S — CID 91136490

IUPAC1-(2-hexadec-9-enoxypropylsulfonyl)hexadecane
SMILESCCCCCCC=CCCCCCCCCOC(C)CS(=O)(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C35H70O3S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38-35(3)34-39(36,37)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h14,16,35H,4-13,15,17-34H2,1-3H3
InChIKeyUCHWXJFSIXHWGP-UHFFFAOYSA-N
MW571.01 g/mol
LogP11.54
Rot. Bonds32

About 1-(2-hexadec-9-enoxypropylsulfonyl)hexadecane

1-(2-hexadec-9-enoxypropylsulfonyl)hexadecane (PubChem CID 91136490) has the molecular formula C35H70O3S and a molecular weight of 571.01 g/mol. Its IUPAC name is 1-(2-hexadec-9-enoxypropylsulfonyl)hexadecane.

Molecular Properties

Compound Name1-(2-hexadec-9-enoxypropylsulfonyl)hexadecane
PubChem CID91136490
Molecular FormulaC35H70O3S
Molecular Weight571.01 g/mol
Exact Mass570.50
IUPAC Name1-(2-hexadec-9-enoxypropylsulfonyl)hexadecane
SMILESCCCCCCC=CCCCCCCCCOC(C)CS(=O)(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C35H70O3S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38-35(3)34-39(36,37)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h14,16,35H,4-13,15,17-34H2,1-3H3
InChIKeyUCHWXJFSIXHWGP-UHFFFAOYSA-N
XLogP11.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.01
LogP ≤ 511.54
H-Bond Donors ≤ 50
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 1-(2-hexadec-9-enoxypropylsulfonyl)hexadecane?
The IUPAC name of 1-(2-hexadec-9-enoxypropylsulfonyl)hexadecane (CID 91136490) is 1-(2-hexadec-9-enoxypropylsulfonyl)hexadecane.
What is the SMILES notation for 1-(2-hexadec-9-enoxypropylsulfonyl)hexadecane?
The canonical SMILES for 1-(2-hexadec-9-enoxypropylsulfonyl)hexadecane is CCCCCCC=CCCCCCCCCOC(C)CS(=O)(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of 1-(2-hexadec-9-enoxypropylsulfonyl)hexadecane?
The InChIKey is UCHWXJFSIXHWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H70O3S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38-35(3)34-39(36,37)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h14,16,35H,4-13,15,17-34H2,1-3H3.
What are the key properties of 1-(2-hexadec-9-enoxypropylsulfonyl)hexadecane?
1-(2-hexadec-9-enoxypropylsulfonyl)hexadecane has a molecular weight of 571.01 g/mol, XLogP of 11.54, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hexadec-9-enoxypropylsulfonyl)hexadecane is sourced from PubChem (CID 91136490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).