2-dimethoxyphosphorylethyl 4-chlorobenzenesulfonate

C10H14ClO6PS — CID 21396804

IUPAC2-dimethoxyphosphorylethyl 4-chlorobenzenesulfonate
SMILESCOP(=O)(CCOS(=O)(=O)c1ccc(Cl)cc1)OC
InChIInChI=1S/C10H14ClO6PS/c1-15-18(12,16-2)8-7-17-19(13,14)10-5-3-9(11)4-6-10/h3-6H,7-8H2,1-2H3
InChIKeyRHIYLCDJOMPRNR-UHFFFAOYSA-N
MW328.71 g/mol
LogP2.53
Rot. Bonds7

About 2-dimethoxyphosphorylethyl 4-chlorobenzenesulfonate

2-dimethoxyphosphorylethyl 4-chlorobenzenesulfonate (PubChem CID 21396804) has the molecular formula C10H14ClO6PS and a molecular weight of 328.71 g/mol. Its IUPAC name is 2-dimethoxyphosphorylethyl 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name2-dimethoxyphosphorylethyl 4-chlorobenzenesulfonate
PubChem CID21396804
Molecular FormulaC10H14ClO6PS
Molecular Weight328.71 g/mol
Exact Mass327.99
IUPAC Name2-dimethoxyphosphorylethyl 4-chlorobenzenesulfonate
SMILESCOP(=O)(CCOS(=O)(=O)c1ccc(Cl)cc1)OC
InChIInChI=1S/C10H14ClO6PS/c1-15-18(12,16-2)8-7-17-19(13,14)10-5-3-9(11)4-6-10/h3-6H,7-8H2,1-2H3
InChIKeyRHIYLCDJOMPRNR-UHFFFAOYSA-N
XLogP2.53
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.71
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-dimethoxyphosphorylethyl 4-chlorobenzenesulfonate?
The IUPAC name of 2-dimethoxyphosphorylethyl 4-chlorobenzenesulfonate (CID 21396804) is 2-dimethoxyphosphorylethyl 4-chlorobenzenesulfonate.
What is the SMILES notation for 2-dimethoxyphosphorylethyl 4-chlorobenzenesulfonate?
The canonical SMILES for 2-dimethoxyphosphorylethyl 4-chlorobenzenesulfonate is COP(=O)(CCOS(=O)(=O)c1ccc(Cl)cc1)OC.
What is the InChIKey of 2-dimethoxyphosphorylethyl 4-chlorobenzenesulfonate?
The InChIKey is RHIYLCDJOMPRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClO6PS/c1-15-18(12,16-2)8-7-17-19(13,14)10-5-3-9(11)4-6-10/h3-6H,7-8H2,1-2H3.
What are the key properties of 2-dimethoxyphosphorylethyl 4-chlorobenzenesulfonate?
2-dimethoxyphosphorylethyl 4-chlorobenzenesulfonate has a molecular weight of 328.71 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dimethoxyphosphorylethyl 4-chlorobenzenesulfonate is sourced from PubChem (CID 21396804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).