ethyl 4-chloro-2-(2-methoxypyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate

C13H15ClN2O4S — CID 139893374

IUPACethyl 4-chloro-2-(2-methoxypyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate
SMILESCCOS(=O)(=O)C1=C(c2cnc(OC)nc2)C=C(Cl)CC1
InChIInChI=1S/C13H15ClN2O4S/c1-3-20-21(17,18)12-5-4-10(14)6-11(12)9-7-15-13(19-2)16-8-9/h6-8H,3-5H2,1-2H3
InChIKeySJNHOASROAOOSX-UHFFFAOYSA-N
MW330.79 g/mol
LogP2.48
Rot. Bonds5

About ethyl 4-chloro-2-(2-methoxypyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate

ethyl 4-chloro-2-(2-methoxypyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate (PubChem CID 139893374) has the molecular formula C13H15ClN2O4S and a molecular weight of 330.79 g/mol. Its IUPAC name is ethyl 4-chloro-2-(2-methoxypyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate.

Molecular Properties

Compound Nameethyl 4-chloro-2-(2-methoxypyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate
PubChem CID139893374
Molecular FormulaC13H15ClN2O4S
Molecular Weight330.79 g/mol
Exact Mass330.04
IUPAC Nameethyl 4-chloro-2-(2-methoxypyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate
SMILESCCOS(=O)(=O)C1=C(c2cnc(OC)nc2)C=C(Cl)CC1
InChIInChI=1S/C13H15ClN2O4S/c1-3-20-21(17,18)12-5-4-10(14)6-11(12)9-7-15-13(19-2)16-8-9/h6-8H,3-5H2,1-2H3
InChIKeySJNHOASROAOOSX-UHFFFAOYSA-N
XLogP2.48
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-chloro-2-(2-methoxypyrimidin-5-yl)cyclohexa-1,3-diene-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 ethyl 4-chloro-2-(2-methoxypyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate?
The IUPAC name of ethyl 4-chloro-2-(2-methoxypyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate (CID 139893374) is ethyl 4-chloro-2-(2-methoxypyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate.
What is the SMILES notation for ethyl 4-chloro-2-(2-methoxypyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate?
The canonical SMILES for ethyl 4-chloro-2-(2-methoxypyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate is CCOS(=O)(=O)C1=C(c2cnc(OC)nc2)C=C(Cl)CC1.
What is the InChIKey of ethyl 4-chloro-2-(2-methoxypyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate?
The InChIKey is SJNHOASROAOOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4S/c1-3-20-21(17,18)12-5-4-10(14)6-11(12)9-7-15-13(19-2)16-8-9/h6-8H,3-5H2,1-2H3.
What are the key properties of ethyl 4-chloro-2-(2-methoxypyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate?
ethyl 4-chloro-2-(2-methoxypyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate has a molecular weight of 330.79 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-(2-methoxypyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate is sourced from PubChem (CID 139893374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).