1-cyclohexyloxysulfonylethyl 6-(1-cyclohexyloxysulfonylethoxy)hexane-1-sulfonate

C22H42O10S3 — CID 146230779

IUPAC1-cyclohexyloxysulfonylethyl 6-(1-cyclohexyloxysulfonylethoxy)hexane-1-sulfonate
SMILESCC(OCCCCCCS(=O)(=O)OC(C)S(=O)(=O)OC1CCCCC1)S(=O)(=O)OC1CCCCC1
InChIInChI=1S/C22H42O10S3/c1-19(34(25,26)31-21-13-7-5-8-14-21)29-17-11-3-4-12-18-33(23,24)30-20(2)35(27,28)32-22-15-9-6-10-16-22/h19-22H,3-18H2,1-2H3
InChIKeyCZENGEUANZEYCY-UHFFFAOYSA-N
MW562.77 g/mol
LogP3.96
Rot. Bonds16

About 1-cyclohexyloxysulfonylethyl 6-(1-cyclohexyloxysulfonylethoxy)hexane-1-sulfonate

1-cyclohexyloxysulfonylethyl 6-(1-cyclohexyloxysulfonylethoxy)hexane-1-sulfonate (PubChem CID 146230779) has the molecular formula C22H42O10S3 and a molecular weight of 562.77 g/mol. Its IUPAC name is 1-cyclohexyloxysulfonylethyl 6-(1-cyclohexyloxysulfonylethoxy)hexane-1-sulfonate.

Molecular Properties

Compound Name1-cyclohexyloxysulfonylethyl 6-(1-cyclohexyloxysulfonylethoxy)hexane-1-sulfonate
PubChem CID146230779
Molecular FormulaC22H42O10S3
Molecular Weight562.77 g/mol
Exact Mass562.19
IUPAC Name1-cyclohexyloxysulfonylethyl 6-(1-cyclohexyloxysulfonylethoxy)hexane-1-sulfonate
SMILESCC(OCCCCCCS(=O)(=O)OC(C)S(=O)(=O)OC1CCCCC1)S(=O)(=O)OC1CCCCC1
InChIInChI=1S/C22H42O10S3/c1-19(34(25,26)31-21-13-7-5-8-14-21)29-17-11-3-4-12-18-33(23,24)30-20(2)35(27,28)32-22-15-9-6-10-16-22/h19-22H,3-18H2,1-2H3
InChIKeyCZENGEUANZEYCY-UHFFFAOYSA-N
XLogP3.96
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.77
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-cyclohexyloxysulfonylethyl 6-(1-cyclohexyloxysulfonylethoxy)hexane-1-sulfonate 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 1-cyclohexyloxysulfonylethyl 6-(1-cyclohexyloxysulfonylethoxy)hexane-1-sulfonate?
The IUPAC name of 1-cyclohexyloxysulfonylethyl 6-(1-cyclohexyloxysulfonylethoxy)hexane-1-sulfonate (CID 146230779) is 1-cyclohexyloxysulfonylethyl 6-(1-cyclohexyloxysulfonylethoxy)hexane-1-sulfonate.
What is the SMILES notation for 1-cyclohexyloxysulfonylethyl 6-(1-cyclohexyloxysulfonylethoxy)hexane-1-sulfonate?
The canonical SMILES for 1-cyclohexyloxysulfonylethyl 6-(1-cyclohexyloxysulfonylethoxy)hexane-1-sulfonate is CC(OCCCCCCS(=O)(=O)OC(C)S(=O)(=O)OC1CCCCC1)S(=O)(=O)OC1CCCCC1.
What is the InChIKey of 1-cyclohexyloxysulfonylethyl 6-(1-cyclohexyloxysulfonylethoxy)hexane-1-sulfonate?
The InChIKey is CZENGEUANZEYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O10S3/c1-19(34(25,26)31-21-13-7-5-8-14-21)29-17-11-3-4-12-18-33(23,24)30-20(2)35(27,28)32-22-15-9-6-10-16-22/h19-22H,3-18H2,1-2H3.
What are the key properties of 1-cyclohexyloxysulfonylethyl 6-(1-cyclohexyloxysulfonylethoxy)hexane-1-sulfonate?
1-cyclohexyloxysulfonylethyl 6-(1-cyclohexyloxysulfonylethoxy)hexane-1-sulfonate has a molecular weight of 562.77 g/mol, XLogP of 3.96, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyloxysulfonylethyl 6-(1-cyclohexyloxysulfonylethoxy)hexane-1-sulfonate is sourced from PubChem (CID 146230779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).