2,6-dimethylbenzenesulfonic acid;pyrimidine

C12H14N2O3S — CID 175398711

IUPAC2,6-dimethylbenzenesulfonic acid;pyrimidine
SMILESCc1cccc(C)c1S(=O)(=O)O.c1cncnc1
InChIInChI=1S/C8H10O3S.C4H4N2/c1-6-4-3-5-7(2)8(6)12(9,10)11;1-2-5-4-6-3-1/h3-5H,1-2H3,(H,9,10,11);1-4H
InChIKeyPHKWIEKEUKBZCM-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.03
Rot. Bonds1

About 2,6-dimethylbenzenesulfonic acid;pyrimidine

2,6-dimethylbenzenesulfonic acid;pyrimidine (PubChem CID 175398711) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2,6-dimethylbenzenesulfonic acid;pyrimidine.

Molecular Properties

Compound Name2,6-dimethylbenzenesulfonic acid;pyrimidine
PubChem CID175398711
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name2,6-dimethylbenzenesulfonic acid;pyrimidine
SMILESCc1cccc(C)c1S(=O)(=O)O.c1cncnc1
InChIInChI=1S/C8H10O3S.C4H4N2/c1-6-4-3-5-7(2)8(6)12(9,10)11;1-2-5-4-6-3-1/h3-5H,1-2H3,(H,9,10,11);1-4H
InChIKeyPHKWIEKEUKBZCM-UHFFFAOYSA-N
XLogP2.03
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

calcium;2,6-dimethylbenzenesulfonic acid;hydride
CID 174636725
methanesulfonic acid;pyrimidine
CID 19894525
2-methyl-6-nitrobenzenesulfonic acid;hydrochloride
CID 88828256
2-hydroxy-3-methylbenzenesulfonic acid;pyridine
CID 173174761
2-methyl-6-phenylbenzenesulfonic acid
CID 23031918
2-(aziridin-1-yl)-6-methylbenzenesulfonic acid
CID 175202856
methyl hydrogen sulfate;pyrimidine
CID 173117668
sodium;hydride;2-methyl-6-(trifluoromethyl)benzenesulfonic acid
CID 173302154
CID 173308144
CID 173308144
2-(4-fluorophenyl)-6-methylbenzenesulfonic acid
CID 154370865
lithium;hydride;4-methylbenzenesulfonic acid;pyridine
CID 174906944
3-methylpyridine-2-sulfonic acid
CID 2762782

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylbenzenesulfonic acid;pyrimidine?
The IUPAC name of 2,6-dimethylbenzenesulfonic acid;pyrimidine (CID 175398711) is 2,6-dimethylbenzenesulfonic acid;pyrimidine.
What is the SMILES notation for 2,6-dimethylbenzenesulfonic acid;pyrimidine?
The canonical SMILES for 2,6-dimethylbenzenesulfonic acid;pyrimidine is Cc1cccc(C)c1S(=O)(=O)O.c1cncnc1.
What is the InChIKey of 2,6-dimethylbenzenesulfonic acid;pyrimidine?
The InChIKey is PHKWIEKEUKBZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S.C4H4N2/c1-6-4-3-5-7(2)8(6)12(9,10)11;1-2-5-4-6-3-1/h3-5H,1-2H3,(H,9,10,11);1-4H.
What are the key properties of 2,6-dimethylbenzenesulfonic acid;pyrimidine?
2,6-dimethylbenzenesulfonic acid;pyrimidine has a molecular weight of 266.32 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylbenzenesulfonic acid;pyrimidine is sourced from PubChem (CID 175398711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).