2,2-di(icosyl)-4-(2-methylsulfonylethyl)-1,3-dioxolane

C46H92O4S — CID 152708201

IUPAC2,2-di(icosyl)-4-(2-methylsulfonylethyl)-1,3-dioxolane
SMILESCCCCCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCCCCC)OCC(CCS(C)(=O)=O)O1
InChIInChI=1S/C46H92O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41-46(49-44-45(50-46)40-43-51(3,47)48)42-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h45H,4-44H2,1-3H3
InChIKeyZTARFFNFVBHXLD-UHFFFAOYSA-N
MW741.30 g/mol
LogP15.40
Rot. Bonds41

About 2,2-di(icosyl)-4-(2-methylsulfonylethyl)-1,3-dioxolane

2,2-di(icosyl)-4-(2-methylsulfonylethyl)-1,3-dioxolane (PubChem CID 152708201) has the molecular formula C46H92O4S and a molecular weight of 741.30 g/mol. Its IUPAC name is 2,2-di(icosyl)-4-(2-methylsulfonylethyl)-1,3-dioxolane.

Molecular Properties

Compound Name2,2-di(icosyl)-4-(2-methylsulfonylethyl)-1,3-dioxolane
PubChem CID152708201
Molecular FormulaC46H92O4S
Molecular Weight741.30 g/mol
Exact Mass740.67
IUPAC Name2,2-di(icosyl)-4-(2-methylsulfonylethyl)-1,3-dioxolane
SMILESCCCCCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCCCCC)OCC(CCS(C)(=O)=O)O1
InChIInChI=1S/C46H92O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41-46(49-44-45(50-46)40-43-51(3,47)48)42-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h45H,4-44H2,1-3H3
InChIKeyZTARFFNFVBHXLD-UHFFFAOYSA-N
XLogP15.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds41
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.30
LogP ≤ 515.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-di(icosyl)-4-(2-methylsulfonylethyl)-1,3-dioxolane?
The IUPAC name of 2,2-di(icosyl)-4-(2-methylsulfonylethyl)-1,3-dioxolane (CID 152708201) is 2,2-di(icosyl)-4-(2-methylsulfonylethyl)-1,3-dioxolane.
What is the SMILES notation for 2,2-di(icosyl)-4-(2-methylsulfonylethyl)-1,3-dioxolane?
The canonical SMILES for 2,2-di(icosyl)-4-(2-methylsulfonylethyl)-1,3-dioxolane is CCCCCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCCCCC)OCC(CCS(C)(=O)=O)O1.
What is the InChIKey of 2,2-di(icosyl)-4-(2-methylsulfonylethyl)-1,3-dioxolane?
The InChIKey is ZTARFFNFVBHXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H92O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41-46(49-44-45(50-46)40-43-51(3,47)48)42-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h45H,4-44H2,1-3H3.
What are the key properties of 2,2-di(icosyl)-4-(2-methylsulfonylethyl)-1,3-dioxolane?
2,2-di(icosyl)-4-(2-methylsulfonylethyl)-1,3-dioxolane has a molecular weight of 741.30 g/mol, XLogP of 15.40, 41 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-di(icosyl)-4-(2-methylsulfonylethyl)-1,3-dioxolane is sourced from PubChem (CID 152708201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).