[ethoxy(ethyl)phosphoryl] 2-methylbenzenesulfonate

C11H17O5PS — CID 174621975

IUPAC[ethoxy(ethyl)phosphoryl] 2-methylbenzenesulfonate
SMILESCCOP(=O)(CC)OS(=O)(=O)c1ccccc1C
InChIInChI=1S/C11H17O5PS/c1-4-15-17(12,5-2)16-18(13,14)11-9-7-6-8-10(11)3/h6-9H,4-5H2,1-3H3
InChIKeyDPJONDOZOGQKQR-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.95
Rot. Bonds6

About [ethoxy(ethyl)phosphoryl] 2-methylbenzenesulfonate

[ethoxy(ethyl)phosphoryl] 2-methylbenzenesulfonate (PubChem CID 174621975) has the molecular formula C11H17O5PS and a molecular weight of 292.29 g/mol. Its IUPAC name is [ethoxy(ethyl)phosphoryl] 2-methylbenzenesulfonate.

Molecular Properties

Compound Name[ethoxy(ethyl)phosphoryl] 2-methylbenzenesulfonate
PubChem CID174621975
Molecular FormulaC11H17O5PS
Molecular Weight292.29 g/mol
Exact Mass292.05
IUPAC Name[ethoxy(ethyl)phosphoryl] 2-methylbenzenesulfonate
SMILESCCOP(=O)(CC)OS(=O)(=O)c1ccccc1C
InChIInChI=1S/C11H17O5PS/c1-4-15-17(12,5-2)16-18(13,14)11-9-7-6-8-10(11)3/h6-9H,4-5H2,1-3H3
InChIKeyDPJONDOZOGQKQR-UHFFFAOYSA-N
XLogP2.95
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethoxyphosphoryl 3-methyl-2-nitrobenzenesulfonate
CID 175112608
[ethyl(propan-2-yloxy)phosphoryl]methyl 2-methylbenzenesulfonate
CID 18981678
methyl 2-(diethoxyphosphorylmethyl)benzenesulfonate
CID 156768430
2-[ethoxy(ethyl)phosphoryl]oxyethylbenzene
CID 87083912
(2-ethylsulfonylphenyl) 2-methylbenzenesulfonate
CID 91228094
N-[ethoxy(ethylsulfanyl)phosphoryl]-N-(2-methylphenyl)methanesulfonamide
CID 21323760
1-[ethoxy-(2-methylphenyl)phosphoryl]-2-methylbenzene
CID 23081831
oxiran-2-ylmethyl 2-methylbenzenesulfonate
CID 18997202
tridecyl 2-methylbenzenesulfonate
CID 173454644
(2-methylphenyl)methyl 2-methylbenzenesulfonate
CID 175605056
1,2,2-trifluoroethyl 2-methylbenzenesulfonate
CID 175154901
2-methylbenzenesulfonamide
CID 6924

Frequently Asked Questions

What is the IUPAC name of [ethoxy(ethyl)phosphoryl] 2-methylbenzenesulfonate?
The IUPAC name of [ethoxy(ethyl)phosphoryl] 2-methylbenzenesulfonate (CID 174621975) is [ethoxy(ethyl)phosphoryl] 2-methylbenzenesulfonate.
What is the SMILES notation for [ethoxy(ethyl)phosphoryl] 2-methylbenzenesulfonate?
The canonical SMILES for [ethoxy(ethyl)phosphoryl] 2-methylbenzenesulfonate is CCOP(=O)(CC)OS(=O)(=O)c1ccccc1C.
What is the InChIKey of [ethoxy(ethyl)phosphoryl] 2-methylbenzenesulfonate?
The InChIKey is DPJONDOZOGQKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17O5PS/c1-4-15-17(12,5-2)16-18(13,14)11-9-7-6-8-10(11)3/h6-9H,4-5H2,1-3H3.
What are the key properties of [ethoxy(ethyl)phosphoryl] 2-methylbenzenesulfonate?
[ethoxy(ethyl)phosphoryl] 2-methylbenzenesulfonate has a molecular weight of 292.29 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [ethoxy(ethyl)phosphoryl] 2-methylbenzenesulfonate is sourced from PubChem (CID 174621975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).