ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate

C12H13ClN2O3S — CID 139893346

IUPACethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate
SMILESCCOS(=O)(=O)C1CC=CC=C1c1cnc(Cl)nc1
InChIInChI=1S/C12H13ClN2O3S/c1-2-18-19(16,17)11-6-4-3-5-10(11)9-7-14-12(13)15-8-9/h3-5,7-8,11H,2,6H2,1H3
InChIKeySAZBNGTUOIPYJG-UHFFFAOYSA-N
MW300.77 g/mol
LogP2.21
Rot. Bonds4

About ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate

ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate (PubChem CID 139893346) has the molecular formula C12H13ClN2O3S and a molecular weight of 300.77 g/mol. Its IUPAC name is ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate.

Molecular Properties

Compound Nameethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate
PubChem CID139893346
Molecular FormulaC12H13ClN2O3S
Molecular Weight300.77 g/mol
Exact Mass300.03
IUPAC Nameethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate
SMILESCCOS(=O)(=O)C1CC=CC=C1c1cnc(Cl)nc1
InChIInChI=1S/C12H13ClN2O3S/c1-2-18-19(16,17)11-6-4-3-5-10(11)9-7-14-12(13)15-8-9/h3-5,7-8,11H,2,6H2,1H3
InChIKeySAZBNGTUOIPYJG-UHFFFAOYSA-N
XLogP2.21
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 52.21
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 ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate?
The IUPAC name of ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate (CID 139893346) is ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate.
What is the SMILES notation for ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate?
The canonical SMILES for ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate is CCOS(=O)(=O)C1CC=CC=C1c1cnc(Cl)nc1.
What is the InChIKey of ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate?
The InChIKey is SAZBNGTUOIPYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3S/c1-2-18-19(16,17)11-6-4-3-5-10(11)9-7-14-12(13)15-8-9/h3-5,7-8,11H,2,6H2,1H3.
What are the key properties of ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate?
ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate has a molecular weight of 300.77 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate is sourced from PubChem (CID 139893346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).