ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate

C12H13ClN2O3S — CID 139893319

IUPACethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate
SMILESCCOS(=O)(=O)C1=C(c2cnc(Cl)nc2)C=CCC1
InChIInChI=1S/C12H13ClN2O3S/c1-2-18-19(16,17)11-6-4-3-5-10(11)9-7-14-12(13)15-8-9/h3,5,7-8H,2,4,6H2,1H3
InChIKeyAYYMTJNCDQYVHA-UHFFFAOYSA-N
MW300.77 g/mol
LogP2.56
Rot. Bonds4

About ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate

ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate (PubChem CID 139893319) 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-1,3-diene-1-sulfonate.

Molecular Properties

Compound Nameethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate
PubChem CID139893319
Molecular FormulaC12H13ClN2O3S
Molecular Weight300.77 g/mol
Exact Mass300.03
IUPAC Nameethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate
SMILESCCOS(=O)(=O)C1=C(c2cnc(Cl)nc2)C=CCC1
InChIInChI=1S/C12H13ClN2O3S/c1-2-18-19(16,17)11-6-4-3-5-10(11)9-7-14-12(13)15-8-9/h3,5,7-8H,2,4,6H2,1H3
InChIKeyAYYMTJNCDQYVHA-UHFFFAOYSA-N
XLogP2.56
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 ≤ 52.56
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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Related Compounds

5-Cyclohexa-1,5-dien-1-ylpyrimidine
CID 19911374
2-Chloro-5-(4-methoxycyclohexa-1,5-dien-1-yl)pyrimidine
CID 88915026
2-Chloro-5-cyclohexa-1,5-dien-1-ylpyrimidine
CID 88966945
N-methyl-3-methylsulfonyl-2-pyrimidin-5-ylbut-2-en-1-imine
CID 91546291
5-Hexa-2,4-dien-3-ylpyrimidine
CID 123242398
5-But-2-en-2-yl-2-methoxypyrimidine
CID 123796813
5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrimidine
CID 137504025
Ethyl 4-chloro-2-(2-methoxypyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate
CID 139893318
Ethyl 4-chloro-2-(2-nitropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate
CID 139893320
Ethyl 2-(2-methoxypyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate
CID 139893324
Ethyl 4-chloro-2-(2-nitropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate
CID 139893335
Ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate
CID 139893346

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate?
The IUPAC name of ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate (CID 139893319) is ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate.
What is the SMILES notation for ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate?
The canonical SMILES for ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate is CCOS(=O)(=O)C1=C(c2cnc(Cl)nc2)C=CCC1.
What is the InChIKey of ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate?
The InChIKey is AYYMTJNCDQYVHA-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/h3,5,7-8H,2,4,6H2,1H3.
What are the key properties of ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate?
ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate has a molecular weight of 300.77 g/mol, XLogP of 2.56, 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-1,3-diene-1-sulfonate is sourced from PubChem (CID 139893319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).