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

C11H16ClO5PS — CID 54369588

IUPAC[ethoxy(methyl)phosphoryl]methyl 2-chloro-6-methylbenzenesulfonate
SMILESCCOP(C)(=O)COS(=O)(=O)c1c(C)cccc1Cl
InChIInChI=1S/C11H16ClO5PS/c1-4-16-18(3,13)8-17-19(14,15)11-9(2)6-5-7-10(11)12/h5-7H,4,8H2,1-3H3
InChIKeyUSEXFIKGDZNGIJ-UHFFFAOYSA-N
MW326.74 g/mol
LogP3.26
Rot. Bonds6

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

[ethoxy(methyl)phosphoryl]methyl 2-chloro-6-methylbenzenesulfonate (PubChem CID 54369588) has the molecular formula C11H16ClO5PS and a molecular weight of 326.74 g/mol. Its IUPAC name is [ethoxy(methyl)phosphoryl]methyl 2-chloro-6-methylbenzenesulfonate.

Molecular Properties

Compound Name[ethoxy(methyl)phosphoryl]methyl 2-chloro-6-methylbenzenesulfonate
PubChem CID54369588
Molecular FormulaC11H16ClO5PS
Molecular Weight326.74 g/mol
Exact Mass326.01
IUPAC Name[ethoxy(methyl)phosphoryl]methyl 2-chloro-6-methylbenzenesulfonate
SMILESCCOP(C)(=O)COS(=O)(=O)c1c(C)cccc1Cl
InChIInChI=1S/C11H16ClO5PS/c1-4-16-18(3,13)8-17-19(14,15)11-9(2)6-5-7-10(11)12/h5-7H,4,8H2,1-3H3
InChIKeyUSEXFIKGDZNGIJ-UHFFFAOYSA-N
XLogP3.26
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 53.26
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(methyl)phosphoryl]methyl 2-chloro-6-methylbenzenesulfonate?
The IUPAC name of [ethoxy(methyl)phosphoryl]methyl 2-chloro-6-methylbenzenesulfonate (CID 54369588) is [ethoxy(methyl)phosphoryl]methyl 2-chloro-6-methylbenzenesulfonate.
What is the SMILES notation for [ethoxy(methyl)phosphoryl]methyl 2-chloro-6-methylbenzenesulfonate?
The canonical SMILES for [ethoxy(methyl)phosphoryl]methyl 2-chloro-6-methylbenzenesulfonate is CCOP(C)(=O)COS(=O)(=O)c1c(C)cccc1Cl.
What is the InChIKey of [ethoxy(methyl)phosphoryl]methyl 2-chloro-6-methylbenzenesulfonate?
The InChIKey is USEXFIKGDZNGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClO5PS/c1-4-16-18(3,13)8-17-19(14,15)11-9(2)6-5-7-10(11)12/h5-7H,4,8H2,1-3H3.
What are the key properties of [ethoxy(methyl)phosphoryl]methyl 2-chloro-6-methylbenzenesulfonate?
[ethoxy(methyl)phosphoryl]methyl 2-chloro-6-methylbenzenesulfonate has a molecular weight of 326.74 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [ethoxy(methyl)phosphoryl]methyl 2-chloro-6-methylbenzenesulfonate is sourced from PubChem (CID 54369588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).