4-[3-(4-ethenylphenoxy)cyclohexyl]oxybenzenesulfonate

C20H21O5S- — CID 140670060

IUPAC4-[3-(4-ethenylphenoxy)cyclohexyl]oxybenzenesulfonate
SMILESC=Cc1ccc(OC2CCCC(Oc3ccc(S(=O)(=O)[O-])cc3)C2)cc1
InChIInChI=1S/C20H22O5S/c1-2-15-6-8-16(9-7-15)24-18-4-3-5-19(14-18)25-17-10-12-20(13-11-17)26(21,22)23/h2,6-13,18-19H,1,3-5,14H2,(H,21,22,23)/p-1
InChIKeyYFEJAHAKRCQSHH-UHFFFAOYSA-M
MW373.45 g/mol
LogP4.00
Rot. Bonds6

About 4-[3-(4-ethenylphenoxy)cyclohexyl]oxybenzenesulfonate

4-[3-(4-ethenylphenoxy)cyclohexyl]oxybenzenesulfonate (PubChem CID 140670060) has the molecular formula C20H21O5S- and a molecular weight of 373.45 g/mol. Its IUPAC name is 4-[3-(4-ethenylphenoxy)cyclohexyl]oxybenzenesulfonate.

Molecular Properties

Compound Name4-[3-(4-ethenylphenoxy)cyclohexyl]oxybenzenesulfonate
PubChem CID140670060
Molecular FormulaC20H21O5S-
Molecular Weight373.45 g/mol
Exact Mass373.11
IUPAC Name4-[3-(4-ethenylphenoxy)cyclohexyl]oxybenzenesulfonate
SMILESC=Cc1ccc(OC2CCCC(Oc3ccc(S(=O)(=O)[O-])cc3)C2)cc1
InChIInChI=1S/C20H22O5S/c1-2-15-6-8-16(9-7-15)24-18-4-3-5-19(14-18)25-17-10-12-20(13-11-17)26(21,22)23/h2,6-13,18-19H,1,3-5,14H2,(H,21,22,23)/p-1
InChIKeyYFEJAHAKRCQSHH-UHFFFAOYSA-M
XLogP4.00
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-ethenylphenoxy)cyclohexyl]oxybenzenesulfonate?
The IUPAC name of 4-[3-(4-ethenylphenoxy)cyclohexyl]oxybenzenesulfonate (CID 140670060) is 4-[3-(4-ethenylphenoxy)cyclohexyl]oxybenzenesulfonate.
What is the SMILES notation for 4-[3-(4-ethenylphenoxy)cyclohexyl]oxybenzenesulfonate?
The canonical SMILES for 4-[3-(4-ethenylphenoxy)cyclohexyl]oxybenzenesulfonate is C=Cc1ccc(OC2CCCC(Oc3ccc(S(=O)(=O)[O-])cc3)C2)cc1.
What is the InChIKey of 4-[3-(4-ethenylphenoxy)cyclohexyl]oxybenzenesulfonate?
The InChIKey is YFEJAHAKRCQSHH-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22O5S/c1-2-15-6-8-16(9-7-15)24-18-4-3-5-19(14-18)25-17-10-12-20(13-11-17)26(21,22)23/h2,6-13,18-19H,1,3-5,14H2,(H,21,22,23)/p-1.
What are the key properties of 4-[3-(4-ethenylphenoxy)cyclohexyl]oxybenzenesulfonate?
4-[3-(4-ethenylphenoxy)cyclohexyl]oxybenzenesulfonate has a molecular weight of 373.45 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-ethenylphenoxy)cyclohexyl]oxybenzenesulfonate is sourced from PubChem (CID 140670060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).