(4-formylphenyl) phenylmethanesulfonate

C14H12O4S — CID 4172709

IUPAC(4-formylphenyl) phenylmethanesulfonate
SMILESO=Cc1ccc(OS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C14H12O4S/c15-10-12-6-8-14(9-7-12)18-19(16,17)11-13-4-2-1-3-5-13/h1-10H,11H2
InChIKeyFOMIWSUBUKVBNV-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.41
Rot. Bonds5

About (4-formylphenyl) phenylmethanesulfonate

(4-formylphenyl) phenylmethanesulfonate (PubChem CID 4172709) has the molecular formula C14H12O4S and a molecular weight of 276.31 g/mol. Its IUPAC name is (4-formylphenyl) phenylmethanesulfonate.

Molecular Properties

Compound Name(4-formylphenyl) phenylmethanesulfonate
PubChem CID4172709
Molecular FormulaC14H12O4S
Molecular Weight276.31 g/mol
Exact Mass276.05
IUPAC Name(4-formylphenyl) phenylmethanesulfonate
SMILESO=Cc1ccc(OS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C14H12O4S/c15-10-12-6-8-14(9-7-12)18-19(16,17)11-13-4-2-1-3-5-13/h1-10H,11H2
InChIKeyFOMIWSUBUKVBNV-UHFFFAOYSA-N
XLogP2.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-formylphenyl) phenylmethanesulfonate?
The IUPAC name of (4-formylphenyl) phenylmethanesulfonate (CID 4172709) is (4-formylphenyl) phenylmethanesulfonate.
What is the SMILES notation for (4-formylphenyl) phenylmethanesulfonate?
The canonical SMILES for (4-formylphenyl) phenylmethanesulfonate is O=Cc1ccc(OS(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of (4-formylphenyl) phenylmethanesulfonate?
The InChIKey is FOMIWSUBUKVBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4S/c15-10-12-6-8-14(9-7-12)18-19(16,17)11-13-4-2-1-3-5-13/h1-10H,11H2.
What are the key properties of (4-formylphenyl) phenylmethanesulfonate?
(4-formylphenyl) phenylmethanesulfonate has a molecular weight of 276.31 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylphenyl) phenylmethanesulfonate is sourced from PubChem (CID 4172709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).