[ethoxy(ethyl)phosphoryl]methyl 2-chloro-6-methylbenzenesulfonate

C12H18ClO5PS — CID 54263270

IUPAC[ethoxy(ethyl)phosphoryl]methyl 2-chloro-6-methylbenzenesulfonate
SMILESCCOP(=O)(CC)COS(=O)(=O)c1c(C)cccc1Cl
InChIInChI=1S/C12H18ClO5PS/c1-4-17-19(14,5-2)9-18-20(15,16)12-10(3)7-6-8-11(12)13/h6-8H,4-5,9H2,1-3H3
InChIKeyREZMNMZENBUDTP-UHFFFAOYSA-N
MW340.77 g/mol
LogP3.65
Rot. Bonds7

About [ethoxy(ethyl)phosphoryl]methyl 2-chloro-6-methylbenzenesulfonate

[ethoxy(ethyl)phosphoryl]methyl 2-chloro-6-methylbenzenesulfonate (PubChem CID 54263270) has the molecular formula C12H18ClO5PS and a molecular weight of 340.77 g/mol. Its IUPAC name is [ethoxy(ethyl)phosphoryl]methyl 2-chloro-6-methylbenzenesulfonate.

Molecular Properties

Compound Name[ethoxy(ethyl)phosphoryl]methyl 2-chloro-6-methylbenzenesulfonate
PubChem CID54263270
Molecular FormulaC12H18ClO5PS
Molecular Weight340.77 g/mol
Exact Mass340.03
IUPAC Name[ethoxy(ethyl)phosphoryl]methyl 2-chloro-6-methylbenzenesulfonate
SMILESCCOP(=O)(CC)COS(=O)(=O)c1c(C)cccc1Cl
InChIInChI=1S/C12H18ClO5PS/c1-4-17-19(14,5-2)9-18-20(15,16)12-10(3)7-6-8-11(12)13/h6-8H,4-5,9H2,1-3H3
InChIKeyREZMNMZENBUDTP-UHFFFAOYSA-N
XLogP3.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 53.65
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(ethyl)phosphoryl]methyl 2-chloro-6-methylbenzenesulfonate?
The IUPAC name of [ethoxy(ethyl)phosphoryl]methyl 2-chloro-6-methylbenzenesulfonate (CID 54263270) is [ethoxy(ethyl)phosphoryl]methyl 2-chloro-6-methylbenzenesulfonate.
What is the SMILES notation for [ethoxy(ethyl)phosphoryl]methyl 2-chloro-6-methylbenzenesulfonate?
The canonical SMILES for [ethoxy(ethyl)phosphoryl]methyl 2-chloro-6-methylbenzenesulfonate is CCOP(=O)(CC)COS(=O)(=O)c1c(C)cccc1Cl.
What is the InChIKey of [ethoxy(ethyl)phosphoryl]methyl 2-chloro-6-methylbenzenesulfonate?
The InChIKey is REZMNMZENBUDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClO5PS/c1-4-17-19(14,5-2)9-18-20(15,16)12-10(3)7-6-8-11(12)13/h6-8H,4-5,9H2,1-3H3.
What are the key properties of [ethoxy(ethyl)phosphoryl]methyl 2-chloro-6-methylbenzenesulfonate?
[ethoxy(ethyl)phosphoryl]methyl 2-chloro-6-methylbenzenesulfonate has a molecular weight of 340.77 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [ethoxy(ethyl)phosphoryl]methyl 2-chloro-6-methylbenzenesulfonate is sourced from PubChem (CID 54263270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).