[ethoxy(phenyl)phosphoryl]methyl 4-chlorobenzenesulfonate

C15H16ClO5PS — CID 54245883

IUPAC[ethoxy(phenyl)phosphoryl]methyl 4-chlorobenzenesulfonate
SMILESCCOP(=O)(COS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C15H16ClO5PS/c1-2-20-22(17,14-6-4-3-5-7-14)12-21-23(18,19)15-10-8-13(16)9-11-15/h3-11H,2,12H2,1H3
InChIKeyQTFRPQUBZKTGRJ-UHFFFAOYSA-N
MW374.78 g/mol
LogP3.64
Rot. Bonds7

About [ethoxy(phenyl)phosphoryl]methyl 4-chlorobenzenesulfonate

[ethoxy(phenyl)phosphoryl]methyl 4-chlorobenzenesulfonate (PubChem CID 54245883) has the molecular formula C15H16ClO5PS and a molecular weight of 374.78 g/mol. Its IUPAC name is [ethoxy(phenyl)phosphoryl]methyl 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[ethoxy(phenyl)phosphoryl]methyl 4-chlorobenzenesulfonate
PubChem CID54245883
Molecular FormulaC15H16ClO5PS
Molecular Weight374.78 g/mol
Exact Mass374.01
IUPAC Name[ethoxy(phenyl)phosphoryl]methyl 4-chlorobenzenesulfonate
SMILESCCOP(=O)(COS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C15H16ClO5PS/c1-2-20-22(17,14-6-4-3-5-7-14)12-21-23(18,19)15-10-8-13(16)9-11-15/h3-11H,2,12H2,1H3
InChIKeyQTFRPQUBZKTGRJ-UHFFFAOYSA-N
XLogP3.64
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [ethoxy(phenyl)phosphoryl]methyl 4-chlorobenzenesulfonate?
The IUPAC name of [ethoxy(phenyl)phosphoryl]methyl 4-chlorobenzenesulfonate (CID 54245883) is [ethoxy(phenyl)phosphoryl]methyl 4-chlorobenzenesulfonate.
What is the SMILES notation for [ethoxy(phenyl)phosphoryl]methyl 4-chlorobenzenesulfonate?
The canonical SMILES for [ethoxy(phenyl)phosphoryl]methyl 4-chlorobenzenesulfonate is CCOP(=O)(COS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of [ethoxy(phenyl)phosphoryl]methyl 4-chlorobenzenesulfonate?
The InChIKey is QTFRPQUBZKTGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClO5PS/c1-2-20-22(17,14-6-4-3-5-7-14)12-21-23(18,19)15-10-8-13(16)9-11-15/h3-11H,2,12H2,1H3.
What are the key properties of [ethoxy(phenyl)phosphoryl]methyl 4-chlorobenzenesulfonate?
[ethoxy(phenyl)phosphoryl]methyl 4-chlorobenzenesulfonate has a molecular weight of 374.78 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [ethoxy(phenyl)phosphoryl]methyl 4-chlorobenzenesulfonate is sourced from PubChem (CID 54245883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).