methanesulfonic acid;pyrimidine

C5H8N2O3S — CID 19894525

IUPACmethanesulfonic acid;pyrimidine
SMILESCS(=O)(=O)O.c1cncnc1
InChIInChI=1S/C4H4N2.CH4O3S/c1-2-5-4-6-3-1;1-5(2,3)4/h1-4H;1H3,(H,2,3,4)
InChIKeyYNDHIHDWUDBWMC-UHFFFAOYSA-N
MW176.20 g/mol
LogP-0.02
Rot. Bonds

About methanesulfonic acid;pyrimidine

methanesulfonic acid;pyrimidine (PubChem CID 19894525) has the molecular formula C5H8N2O3S and a molecular weight of 176.20 g/mol. Its IUPAC name is methanesulfonic acid;pyrimidine.

Molecular Properties

Compound Namemethanesulfonic acid;pyrimidine
PubChem CID19894525
Molecular FormulaC5H8N2O3S
Molecular Weight176.20 g/mol
Exact Mass176.03
IUPAC Namemethanesulfonic acid;pyrimidine
SMILESCS(=O)(=O)O.c1cncnc1
InChIInChI=1S/C4H4N2.CH4O3S/c1-2-5-4-6-3-1;1-5(2,3)4/h1-4H;1H3,(H,2,3,4)
InChIKeyYNDHIHDWUDBWMC-UHFFFAOYSA-N
XLogP-0.02
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.20
LogP ≤ 5-0.02
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

methyl hydrogen sulfate;pyrimidine
CID 173117668
2,6-dimethylbenzenesulfonic acid;pyrimidine
CID 175398711
hypochlorous acid;pyrimidine
CID 161391603
pyrimidine;bis(tungsten(2+))
CID 175709201
methanesulfonic acid;yttrium;hydrofluoride
CID 174922283
copper;pyrimidine
CID 140826173
iron;pyrimidine
CID 160776334
bis(pyridine);sulfuric acid
CID 57357654
nitroxyl;pyrimidine;hydrochloride
CID 174544758
propane;bis(pyrimidine)
CID 91609456
pyrimidine;trimethylstannane
CID 157412303
ethane;bis(propan-2-one);pyridine;bis(pyrimidine)
CID 158052279

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;pyrimidine?
The IUPAC name of methanesulfonic acid;pyrimidine (CID 19894525) is methanesulfonic acid;pyrimidine.
What is the SMILES notation for methanesulfonic acid;pyrimidine?
The canonical SMILES for methanesulfonic acid;pyrimidine is CS(=O)(=O)O.c1cncnc1.
What is the InChIKey of methanesulfonic acid;pyrimidine?
The InChIKey is YNDHIHDWUDBWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2.CH4O3S/c1-2-5-4-6-3-1;1-5(2,3)4/h1-4H;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;pyrimidine?
methanesulfonic acid;pyrimidine has a molecular weight of 176.20 g/mol, XLogP of -0.02, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;pyrimidine is sourced from PubChem (CID 19894525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).