(4-methyl-2-phenylphenyl) hydrogen sulfate

C13H12O4S — CID 68929282

IUPAC(4-methyl-2-phenylphenyl) hydrogen sulfate
SMILESCc1ccc(OS(=O)(=O)O)c(-c2ccccc2)c1
InChIInChI=1S/C13H12O4S/c1-10-7-8-13(17-18(14,15)16)12(9-10)11-5-3-2-4-6-11/h2-9H,1H3,(H,14,15,16)
InChIKeyBYGYKJBPJSNMES-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.84
Rot. Bonds3

About (4-methyl-2-phenylphenyl) hydrogen sulfate

(4-methyl-2-phenylphenyl) hydrogen sulfate (PubChem CID 68929282) has the molecular formula C13H12O4S and a molecular weight of 264.30 g/mol. Its IUPAC name is (4-methyl-2-phenylphenyl) hydrogen sulfate.

Molecular Properties

Compound Name(4-methyl-2-phenylphenyl) hydrogen sulfate
PubChem CID68929282
Molecular FormulaC13H12O4S
Molecular Weight264.30 g/mol
Exact Mass264.05
IUPAC Name(4-methyl-2-phenylphenyl) hydrogen sulfate
SMILESCc1ccc(OS(=O)(=O)O)c(-c2ccccc2)c1
InChIInChI=1S/C13H12O4S/c1-10-7-8-13(17-18(14,15)16)12(9-10)11-5-3-2-4-6-11/h2-9H,1H3,(H,14,15,16)
InChIKeyBYGYKJBPJSNMES-UHFFFAOYSA-N
XLogP2.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (4-methyl-2-phenylphenyl) hydrogen sulfate?
The IUPAC name of (4-methyl-2-phenylphenyl) hydrogen sulfate (CID 68929282) is (4-methyl-2-phenylphenyl) hydrogen sulfate.
What is the SMILES notation for (4-methyl-2-phenylphenyl) hydrogen sulfate?
The canonical SMILES for (4-methyl-2-phenylphenyl) hydrogen sulfate is Cc1ccc(OS(=O)(=O)O)c(-c2ccccc2)c1.
What is the InChIKey of (4-methyl-2-phenylphenyl) hydrogen sulfate?
The InChIKey is BYGYKJBPJSNMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S/c1-10-7-8-13(17-18(14,15)16)12(9-10)11-5-3-2-4-6-11/h2-9H,1H3,(H,14,15,16).
What are the key properties of (4-methyl-2-phenylphenyl) hydrogen sulfate?
(4-methyl-2-phenylphenyl) hydrogen sulfate has a molecular weight of 264.30 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-phenylphenyl) hydrogen sulfate is sourced from PubChem (CID 68929282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).