2-[(2R)-1-octadecoxy-3-(oxan-2-yloxy)propan-2-yl]oxyethyl 4-methylbenzenesulfonate

C35H62O7S — CID 58641131

IUPAC2-[(2R)-1-octadecoxy-3-(oxan-2-yloxy)propan-2-yl]oxyethyl 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COC1CCCCO1)OCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C35H62O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-38-30-33(31-41-35-21-18-20-27-40-35)39-28-29-42-43(36,37)34-24-22-32(2)23-25-34/h22-25,33,35H,3-21,26-31H2,1-2H3/t33-,35?/m1/s1
InChIKeyAISWCJOYQLXZHB-FFGQRACBSA-N
MW626.94 g/mol
LogP8.91
Rot. Bonds28

About 2-[(2R)-1-octadecoxy-3-(oxan-2-yloxy)propan-2-yl]oxyethyl 4-methylbenzenesulfonate

2-[(2R)-1-octadecoxy-3-(oxan-2-yloxy)propan-2-yl]oxyethyl 4-methylbenzenesulfonate (PubChem CID 58641131) has the molecular formula C35H62O7S and a molecular weight of 626.94 g/mol. Its IUPAC name is 2-[(2R)-1-octadecoxy-3-(oxan-2-yloxy)propan-2-yl]oxyethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(2R)-1-octadecoxy-3-(oxan-2-yloxy)propan-2-yl]oxyethyl 4-methylbenzenesulfonate
PubChem CID58641131
Molecular FormulaC35H62O7S
Molecular Weight626.94 g/mol
Exact Mass626.42
IUPAC Name2-[(2R)-1-octadecoxy-3-(oxan-2-yloxy)propan-2-yl]oxyethyl 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COC1CCCCO1)OCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C35H62O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-38-30-33(31-41-35-21-18-20-27-40-35)39-28-29-42-43(36,37)34-24-22-32(2)23-25-34/h22-25,33,35H,3-21,26-31H2,1-2H3/t33-,35?/m1/s1
InChIKeyAISWCJOYQLXZHB-FFGQRACBSA-N
XLogP8.91
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.94
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(2R)-1-octadecoxy-3-(oxan-2-yloxy)propan-2-yl]oxyethyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-octadecoxy-3-(oxan-2-yloxy)propan-2-yl]oxyethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(2R)-1-octadecoxy-3-(oxan-2-yloxy)propan-2-yl]oxyethyl 4-methylbenzenesulfonate (CID 58641131) is 2-[(2R)-1-octadecoxy-3-(oxan-2-yloxy)propan-2-yl]oxyethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(2R)-1-octadecoxy-3-(oxan-2-yloxy)propan-2-yl]oxyethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(2R)-1-octadecoxy-3-(oxan-2-yloxy)propan-2-yl]oxyethyl 4-methylbenzenesulfonate is CCCCCCCCCCCCCCCCCCOC[C@H](COC1CCCCO1)OCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(2R)-1-octadecoxy-3-(oxan-2-yloxy)propan-2-yl]oxyethyl 4-methylbenzenesulfonate?
The InChIKey is AISWCJOYQLXZHB-FFGQRACBSA-N. The full InChI is InChI=1S/C35H62O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-38-30-33(31-41-35-21-18-20-27-40-35)39-28-29-42-43(36,37)34-24-22-32(2)23-25-34/h22-25,33,35H,3-21,26-31H2,1-2H3/t33-,35?/m1/s1.
What are the key properties of 2-[(2R)-1-octadecoxy-3-(oxan-2-yloxy)propan-2-yl]oxyethyl 4-methylbenzenesulfonate?
2-[(2R)-1-octadecoxy-3-(oxan-2-yloxy)propan-2-yl]oxyethyl 4-methylbenzenesulfonate has a molecular weight of 626.94 g/mol, XLogP of 8.91, 28 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-octadecoxy-3-(oxan-2-yloxy)propan-2-yl]oxyethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 58641131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).