diphenylphosphorylmethyl 4-methylbenzenesulfonate

C20H19O4PS — CID 2140140

IUPACdiphenylphosphorylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCP(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H19O4PS/c1-17-12-14-20(15-13-17)26(22,23)24-16-25(21,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15H,16H2,1H3
InChIKeyHKKRDUYSXQTLDH-UHFFFAOYSA-N
MW386.41 g/mol
LogP3.67
Rot. Bonds6

About diphenylphosphorylmethyl 4-methylbenzenesulfonate

diphenylphosphorylmethyl 4-methylbenzenesulfonate (PubChem CID 2140140) has the molecular formula C20H19O4PS and a molecular weight of 386.41 g/mol. Its IUPAC name is diphenylphosphorylmethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Namediphenylphosphorylmethyl 4-methylbenzenesulfonate
PubChem CID2140140
Molecular FormulaC20H19O4PS
Molecular Weight386.41 g/mol
Exact Mass386.07
IUPAC Namediphenylphosphorylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCP(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H19O4PS/c1-17-12-14-20(15-13-17)26(22,23)24-16-25(21,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15H,16H2,1H3
InChIKeyHKKRDUYSXQTLDH-UHFFFAOYSA-N
XLogP3.67
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 diphenylphosphorylmethyl 4-methylbenzenesulfonate?
The IUPAC name of diphenylphosphorylmethyl 4-methylbenzenesulfonate (CID 2140140) is diphenylphosphorylmethyl 4-methylbenzenesulfonate.
What is the SMILES notation for diphenylphosphorylmethyl 4-methylbenzenesulfonate?
The canonical SMILES for diphenylphosphorylmethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCP(=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of diphenylphosphorylmethyl 4-methylbenzenesulfonate?
The InChIKey is HKKRDUYSXQTLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19O4PS/c1-17-12-14-20(15-13-17)26(22,23)24-16-25(21,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15H,16H2,1H3.
What are the key properties of diphenylphosphorylmethyl 4-methylbenzenesulfonate?
diphenylphosphorylmethyl 4-methylbenzenesulfonate has a molecular weight of 386.41 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenylphosphorylmethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 2140140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).