3-(1,3-dioxolan-2-yl)propyl 4-(benzylsulfonyloxymethyl)cyclohexane-1-carboxylate

C21H30O7S — CID 141478745

IUPAC3-(1,3-dioxolan-2-yl)propyl 4-(benzylsulfonyloxymethyl)cyclohexane-1-carboxylate
SMILESO=C(OCCCC1OCCO1)C1CCC(COS(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C21H30O7S/c22-21(27-12-4-7-20-25-13-14-26-20)19-10-8-17(9-11-19)15-28-29(23,24)16-18-5-2-1-3-6-18/h1-3,5-6,17,19-20H,4,7-16H2
InChIKeyMWSZXIUUMVIWGR-UHFFFAOYSA-N
MW426.53 g/mol
LogP3.04
Rot. Bonds10

About 3-(1,3-dioxolan-2-yl)propyl 4-(benzylsulfonyloxymethyl)cyclohexane-1-carboxylate

3-(1,3-dioxolan-2-yl)propyl 4-(benzylsulfonyloxymethyl)cyclohexane-1-carboxylate (PubChem CID 141478745) has the molecular formula C21H30O7S and a molecular weight of 426.53 g/mol. Its IUPAC name is 3-(1,3-dioxolan-2-yl)propyl 4-(benzylsulfonyloxymethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name3-(1,3-dioxolan-2-yl)propyl 4-(benzylsulfonyloxymethyl)cyclohexane-1-carboxylate
PubChem CID141478745
Molecular FormulaC21H30O7S
Molecular Weight426.53 g/mol
Exact Mass426.17
IUPAC Name3-(1,3-dioxolan-2-yl)propyl 4-(benzylsulfonyloxymethyl)cyclohexane-1-carboxylate
SMILESO=C(OCCCC1OCCO1)C1CCC(COS(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C21H30O7S/c22-21(27-12-4-7-20-25-13-14-26-20)19-10-8-17(9-11-19)15-28-29(23,24)16-18-5-2-1-3-6-18/h1-3,5-6,17,19-20H,4,7-16H2
InChIKeyMWSZXIUUMVIWGR-UHFFFAOYSA-N
XLogP3.04
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 53.04
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 3-(1,3-dioxolan-2-yl)propyl 4-(benzylsulfonyloxymethyl)cyclohexane-1-carboxylate 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 3-(1,3-dioxolan-2-yl)propyl 4-(benzylsulfonyloxymethyl)cyclohexane-1-carboxylate?
The IUPAC name of 3-(1,3-dioxolan-2-yl)propyl 4-(benzylsulfonyloxymethyl)cyclohexane-1-carboxylate (CID 141478745) is 3-(1,3-dioxolan-2-yl)propyl 4-(benzylsulfonyloxymethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for 3-(1,3-dioxolan-2-yl)propyl 4-(benzylsulfonyloxymethyl)cyclohexane-1-carboxylate?
The canonical SMILES for 3-(1,3-dioxolan-2-yl)propyl 4-(benzylsulfonyloxymethyl)cyclohexane-1-carboxylate is O=C(OCCCC1OCCO1)C1CCC(COS(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 3-(1,3-dioxolan-2-yl)propyl 4-(benzylsulfonyloxymethyl)cyclohexane-1-carboxylate?
The InChIKey is MWSZXIUUMVIWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O7S/c22-21(27-12-4-7-20-25-13-14-26-20)19-10-8-17(9-11-19)15-28-29(23,24)16-18-5-2-1-3-6-18/h1-3,5-6,17,19-20H,4,7-16H2.
What are the key properties of 3-(1,3-dioxolan-2-yl)propyl 4-(benzylsulfonyloxymethyl)cyclohexane-1-carboxylate?
3-(1,3-dioxolan-2-yl)propyl 4-(benzylsulfonyloxymethyl)cyclohexane-1-carboxylate has a molecular weight of 426.53 g/mol, XLogP of 3.04, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxolan-2-yl)propyl 4-(benzylsulfonyloxymethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 141478745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).