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

C12H12Cl2N2O3S — CID 139893387

IUPACethyl 4-chloro-2-(2-chloropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate
SMILESCCOS(=O)(=O)C1CC=C(Cl)C=C1c1cnc(Cl)nc1
InChIInChI=1S/C12H12Cl2N2O3S/c1-2-19-20(17,18)11-4-3-9(13)5-10(11)8-6-15-12(14)16-7-8/h3,5-7,11H,2,4H2,1H3
InChIKeyJIVZEJBMGFWLHL-UHFFFAOYSA-N
MW335.21 g/mol
LogP2.77
Rot. Bonds4

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

ethyl 4-chloro-2-(2-chloropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate (PubChem CID 139893387) has the molecular formula C12H12Cl2N2O3S and a molecular weight of 335.21 g/mol. Its IUPAC name is ethyl 4-chloro-2-(2-chloropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate.

Molecular Properties

Compound Nameethyl 4-chloro-2-(2-chloropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate
PubChem CID139893387
Molecular FormulaC12H12Cl2N2O3S
Molecular Weight335.21 g/mol
Exact Mass333.99
IUPAC Nameethyl 4-chloro-2-(2-chloropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate
SMILESCCOS(=O)(=O)C1CC=C(Cl)C=C1c1cnc(Cl)nc1
InChIInChI=1S/C12H12Cl2N2O3S/c1-2-19-20(17,18)11-4-3-9(13)5-10(11)8-6-15-12(14)16-7-8/h3,5-7,11H,2,4H2,1H3
InChIKeyJIVZEJBMGFWLHL-UHFFFAOYSA-N
XLogP2.77
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 52.77
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 4-chloro-2-(2-chloropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate?
The IUPAC name of ethyl 4-chloro-2-(2-chloropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate (CID 139893387) is ethyl 4-chloro-2-(2-chloropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate.
What is the SMILES notation for ethyl 4-chloro-2-(2-chloropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate?
The canonical SMILES for ethyl 4-chloro-2-(2-chloropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate is CCOS(=O)(=O)C1CC=C(Cl)C=C1c1cnc(Cl)nc1.
What is the InChIKey of ethyl 4-chloro-2-(2-chloropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate?
The InChIKey is JIVZEJBMGFWLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O3S/c1-2-19-20(17,18)11-4-3-9(13)5-10(11)8-6-15-12(14)16-7-8/h3,5-7,11H,2,4H2,1H3.
What are the key properties of ethyl 4-chloro-2-(2-chloropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate?
ethyl 4-chloro-2-(2-chloropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate has a molecular weight of 335.21 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-(2-chloropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate is sourced from PubChem (CID 139893387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).