2-methoxysulfonylethyl 4-tert-butylcyclohexa-2,4-diene-1-carboxylate

C14H22O5S — CID 165077544

IUPAC2-methoxysulfonylethyl 4-tert-butylcyclohexa-2,4-diene-1-carboxylate
SMILESCOS(=O)(=O)CCOC(=O)C1C=CC(C(C)(C)C)=CC1
InChIInChI=1S/C14H22O5S/c1-14(2,3)12-7-5-11(6-8-12)13(15)19-9-10-20(16,17)18-4/h5,7-8,11H,6,9-10H2,1-4H3
InChIKeyUOJRVMLLMBIMNH-UHFFFAOYSA-N
MW302.39 g/mol
LogP2.05
Rot. Bonds5

About 2-methoxysulfonylethyl 4-tert-butylcyclohexa-2,4-diene-1-carboxylate

2-methoxysulfonylethyl 4-tert-butylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 165077544) has the molecular formula C14H22O5S and a molecular weight of 302.39 g/mol. Its IUPAC name is 2-methoxysulfonylethyl 4-tert-butylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Name2-methoxysulfonylethyl 4-tert-butylcyclohexa-2,4-diene-1-carboxylate
PubChem CID165077544
Molecular FormulaC14H22O5S
Molecular Weight302.39 g/mol
Exact Mass302.12
IUPAC Name2-methoxysulfonylethyl 4-tert-butylcyclohexa-2,4-diene-1-carboxylate
SMILESCOS(=O)(=O)CCOC(=O)C1C=CC(C(C)(C)C)=CC1
InChIInChI=1S/C14H22O5S/c1-14(2,3)12-7-5-11(6-8-12)13(15)19-9-10-20(16,17)18-4/h5,7-8,11H,6,9-10H2,1-4H3
InChIKeyUOJRVMLLMBIMNH-UHFFFAOYSA-N
XLogP2.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxysulfonylethyl 4-tert-butylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of 2-methoxysulfonylethyl 4-tert-butylcyclohexa-2,4-diene-1-carboxylate (CID 165077544) is 2-methoxysulfonylethyl 4-tert-butylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for 2-methoxysulfonylethyl 4-tert-butylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for 2-methoxysulfonylethyl 4-tert-butylcyclohexa-2,4-diene-1-carboxylate is COS(=O)(=O)CCOC(=O)C1C=CC(C(C)(C)C)=CC1.
What is the InChIKey of 2-methoxysulfonylethyl 4-tert-butylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is UOJRVMLLMBIMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5S/c1-14(2,3)12-7-5-11(6-8-12)13(15)19-9-10-20(16,17)18-4/h5,7-8,11H,6,9-10H2,1-4H3.
What are the key properties of 2-methoxysulfonylethyl 4-tert-butylcyclohexa-2,4-diene-1-carboxylate?
2-methoxysulfonylethyl 4-tert-butylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 302.39 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxysulfonylethyl 4-tert-butylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 165077544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).