4-[2-[(4-ethenylphenyl)methoxy]cyclohexyl]oxybenzenesulfonate

C21H23O5S- — CID 140670033

IUPAC4-[2-[(4-ethenylphenyl)methoxy]cyclohexyl]oxybenzenesulfonate
SMILESC=Cc1ccc(COC2CCCCC2Oc2ccc(S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C21H24O5S/c1-2-16-7-9-17(10-8-16)15-25-20-5-3-4-6-21(20)26-18-11-13-19(14-12-18)27(22,23)24/h2,7-14,20-21H,1,3-6,15H2,(H,22,23,24)/p-1
InChIKeyITXNRVORYAPVJD-UHFFFAOYSA-M
MW387.48 g/mol
LogP4.14
Rot. Bonds7

About 4-[2-[(4-ethenylphenyl)methoxy]cyclohexyl]oxybenzenesulfonate

4-[2-[(4-ethenylphenyl)methoxy]cyclohexyl]oxybenzenesulfonate (PubChem CID 140670033) has the molecular formula C21H23O5S- and a molecular weight of 387.48 g/mol. Its IUPAC name is 4-[2-[(4-ethenylphenyl)methoxy]cyclohexyl]oxybenzenesulfonate.

Molecular Properties

Compound Name4-[2-[(4-ethenylphenyl)methoxy]cyclohexyl]oxybenzenesulfonate
PubChem CID140670033
Molecular FormulaC21H23O5S-
Molecular Weight387.48 g/mol
Exact Mass387.13
IUPAC Name4-[2-[(4-ethenylphenyl)methoxy]cyclohexyl]oxybenzenesulfonate
SMILESC=Cc1ccc(COC2CCCCC2Oc2ccc(S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C21H24O5S/c1-2-16-7-9-17(10-8-16)15-25-20-5-3-4-6-21(20)26-18-11-13-19(14-12-18)27(22,23)24/h2,7-14,20-21H,1,3-6,15H2,(H,22,23,24)/p-1
InChIKeyITXNRVORYAPVJD-UHFFFAOYSA-M
XLogP4.14
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[2-[(4-ethenylphenyl)methoxy]cyclohexyl]oxybenzenesulfonate 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 4-[2-[(4-ethenylphenyl)methoxy]cyclohexyl]oxybenzenesulfonate?
The IUPAC name of 4-[2-[(4-ethenylphenyl)methoxy]cyclohexyl]oxybenzenesulfonate (CID 140670033) is 4-[2-[(4-ethenylphenyl)methoxy]cyclohexyl]oxybenzenesulfonate.
What is the SMILES notation for 4-[2-[(4-ethenylphenyl)methoxy]cyclohexyl]oxybenzenesulfonate?
The canonical SMILES for 4-[2-[(4-ethenylphenyl)methoxy]cyclohexyl]oxybenzenesulfonate is C=Cc1ccc(COC2CCCCC2Oc2ccc(S(=O)(=O)[O-])cc2)cc1.
What is the InChIKey of 4-[2-[(4-ethenylphenyl)methoxy]cyclohexyl]oxybenzenesulfonate?
The InChIKey is ITXNRVORYAPVJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H24O5S/c1-2-16-7-9-17(10-8-16)15-25-20-5-3-4-6-21(20)26-18-11-13-19(14-12-18)27(22,23)24/h2,7-14,20-21H,1,3-6,15H2,(H,22,23,24)/p-1.
What are the key properties of 4-[2-[(4-ethenylphenyl)methoxy]cyclohexyl]oxybenzenesulfonate?
4-[2-[(4-ethenylphenyl)methoxy]cyclohexyl]oxybenzenesulfonate has a molecular weight of 387.48 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-ethenylphenyl)methoxy]cyclohexyl]oxybenzenesulfonate is sourced from PubChem (CID 140670033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).