4-methoxypyrimidine-2-sulfonic acid;hydrate

C5H8N2O5S — CID 174301054

IUPAC4-methoxypyrimidine-2-sulfonic acid;hydrate
SMILESCOc1ccnc(S(=O)(=O)O)n1.O
InChIInChI=1S/C5H6N2O4S.H2O/c1-11-4-2-3-6-5(7-4)12(8,9)10;/h2-3H,1H3,(H,8,9,10);1H2
InChIKeyYBCDALXBHUTQEE-UHFFFAOYSA-N
MW208.19 g/mol
LogP-1.09
Rot. Bonds2

About 4-methoxypyrimidine-2-sulfonic acid;hydrate

4-methoxypyrimidine-2-sulfonic acid;hydrate (PubChem CID 174301054) has the molecular formula C5H8N2O5S and a molecular weight of 208.19 g/mol. Its IUPAC name is 4-methoxypyrimidine-2-sulfonic acid;hydrate.

Molecular Properties

Compound Name4-methoxypyrimidine-2-sulfonic acid;hydrate
PubChem CID174301054
Molecular FormulaC5H8N2O5S
Molecular Weight208.19 g/mol
Exact Mass208.02
IUPAC Name4-methoxypyrimidine-2-sulfonic acid;hydrate
SMILESCOc1ccnc(S(=O)(=O)O)n1.O
InChIInChI=1S/C5H6N2O4S.H2O/c1-11-4-2-3-6-5(7-4)12(8,9)10;/h2-3H,1H3,(H,8,9,10);1H2
InChIKeyYBCDALXBHUTQEE-UHFFFAOYSA-N
XLogP-1.09
TPSA120.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 5-1.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

disodium;hydride;4-methoxypyrimidine-2-sulfonic acid
CID 175577325
4-iodopyrimidine-2-sulfonic acid
CID 174391159
2-ethoxy-4-methoxypyrimidine
CID 119088608
2-dimethylphosphoryl-4-methoxypyrimidine
CID 175558175
4-(4-methoxypyrimidin-2-yl)oxybenzaldehyde
CID 18228221
4-methoxy-2-propoxypyrimidine
CID 173471220
2-methylsulfonyl-4-phenoxypyrimidine
CID 15405455
2-(4-methoxypyrimidin-2-yl)propan-2-amine
CID 126980299
1-(4-methoxypyrimidin-2-yl)-3,3-dimethylbutan-2-one
CID 63199342
N-[4-[(4-methoxypyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 25048024
3-chloro-6-methoxypyridine-2-sulfonyl chloride
CID 55279487
4-(4-fluorophenoxy)-2-methylsulfonylpyrimidine
CID 141073183

Frequently Asked Questions

What is the IUPAC name of 4-methoxypyrimidine-2-sulfonic acid;hydrate?
The IUPAC name of 4-methoxypyrimidine-2-sulfonic acid;hydrate (CID 174301054) is 4-methoxypyrimidine-2-sulfonic acid;hydrate.
What is the SMILES notation for 4-methoxypyrimidine-2-sulfonic acid;hydrate?
The canonical SMILES for 4-methoxypyrimidine-2-sulfonic acid;hydrate is COc1ccnc(S(=O)(=O)O)n1.O.
What is the InChIKey of 4-methoxypyrimidine-2-sulfonic acid;hydrate?
The InChIKey is YBCDALXBHUTQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O4S.H2O/c1-11-4-2-3-6-5(7-4)12(8,9)10;/h2-3H,1H3,(H,8,9,10);1H2.
What are the key properties of 4-methoxypyrimidine-2-sulfonic acid;hydrate?
4-methoxypyrimidine-2-sulfonic acid;hydrate has a molecular weight of 208.19 g/mol, XLogP of -1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxypyrimidine-2-sulfonic acid;hydrate is sourced from PubChem (CID 174301054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).