2-methyl-4-phenoxypyrimidine-5-sulfonic acid

C11H10N2O4S — CID 151734300

IUPAC2-methyl-4-phenoxypyrimidine-5-sulfonic acid
SMILESCc1ncc(S(=O)(=O)O)c(Oc2ccccc2)n1
InChIInChI=1S/C11H10N2O4S/c1-8-12-7-10(18(14,15)16)11(13-8)17-9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15,16)
InChIKeyRLFCDTLEKQGDNJ-UHFFFAOYSA-N
MW266.28 g/mol
LogP1.82
Rot. Bonds3

About 2-methyl-4-phenoxypyrimidine-5-sulfonic acid

2-methyl-4-phenoxypyrimidine-5-sulfonic acid (PubChem CID 151734300) has the molecular formula C11H10N2O4S and a molecular weight of 266.28 g/mol. Its IUPAC name is 2-methyl-4-phenoxypyrimidine-5-sulfonic acid.

Molecular Properties

Compound Name2-methyl-4-phenoxypyrimidine-5-sulfonic acid
PubChem CID151734300
Molecular FormulaC11H10N2O4S
Molecular Weight266.28 g/mol
Exact Mass266.04
IUPAC Name2-methyl-4-phenoxypyrimidine-5-sulfonic acid
SMILESCc1ncc(S(=O)(=O)O)c(Oc2ccccc2)n1
InChIInChI=1S/C11H10N2O4S/c1-8-12-7-10(18(14,15)16)11(13-8)17-9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15,16)
InChIKeyRLFCDTLEKQGDNJ-UHFFFAOYSA-N
XLogP1.82
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 51.82
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-phenoxypyrimidine-5-sulfonic acid?
The IUPAC name of 2-methyl-4-phenoxypyrimidine-5-sulfonic acid (CID 151734300) is 2-methyl-4-phenoxypyrimidine-5-sulfonic acid.
What is the SMILES notation for 2-methyl-4-phenoxypyrimidine-5-sulfonic acid?
The canonical SMILES for 2-methyl-4-phenoxypyrimidine-5-sulfonic acid is Cc1ncc(S(=O)(=O)O)c(Oc2ccccc2)n1.
What is the InChIKey of 2-methyl-4-phenoxypyrimidine-5-sulfonic acid?
The InChIKey is RLFCDTLEKQGDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4S/c1-8-12-7-10(18(14,15)16)11(13-8)17-9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15,16).
What are the key properties of 2-methyl-4-phenoxypyrimidine-5-sulfonic acid?
2-methyl-4-phenoxypyrimidine-5-sulfonic acid has a molecular weight of 266.28 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-phenoxypyrimidine-5-sulfonic acid is sourced from PubChem (CID 151734300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).