tert-butyl [ethoxy(2-sulfooxyethoxy)phosphoryl]formate

C9H19O9PS — CID 156690331

IUPACtert-butyl [ethoxy(2-sulfooxyethoxy)phosphoryl]formate
SMILESCCOP(=O)(OCCOS(=O)(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C9H19O9PS/c1-5-15-19(11,8(10)18-9(2,3)4)16-6-7-17-20(12,13)14/h5-7H2,1-4H3,(H,12,13,14)
InChIKeyFPVMSSYCPUIEFE-UHFFFAOYSA-N
MW334.28 g/mol
LogP1.99
Rot. Bonds8

About tert-butyl [ethoxy(2-sulfooxyethoxy)phosphoryl]formate

tert-butyl [ethoxy(2-sulfooxyethoxy)phosphoryl]formate (PubChem CID 156690331) has the molecular formula C9H19O9PS and a molecular weight of 334.28 g/mol. Its IUPAC name is tert-butyl [ethoxy(2-sulfooxyethoxy)phosphoryl]formate.

Molecular Properties

Compound Nametert-butyl [ethoxy(2-sulfooxyethoxy)phosphoryl]formate
PubChem CID156690331
Molecular FormulaC9H19O9PS
Molecular Weight334.28 g/mol
Exact Mass334.05
IUPAC Nametert-butyl [ethoxy(2-sulfooxyethoxy)phosphoryl]formate
SMILESCCOP(=O)(OCCOS(=O)(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C9H19O9PS/c1-5-15-19(11,8(10)18-9(2,3)4)16-6-7-17-20(12,13)14/h5-7H2,1-4H3,(H,12,13,14)
InChIKeyFPVMSSYCPUIEFE-UHFFFAOYSA-N
XLogP1.99
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethyl [ethoxy(2-sulfooxyethoxy)phosphoryl]formate
CID 156690326
lithium 2-[ethoxy(methoxycarbonyl)phosphoryl]oxyethyl sulfate
CID 156690335
(5-diethoxyphosphorylcarbonyloxy-2,5-dimethylhex-3-yn-2-yl) diethoxyphosphorylformate
CID 122635962
2-dimethylphosphoryloxyethyl hydrogen sulfate
CID 23594631
tert-butyl 2-amino-2-diethoxyphosphorylacetate
CID 10945397
2-[2-(2-methoxyethoxy)ethoxy]ethyl hydrogen sulfate
CID 59816255
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 21045107
2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 21045111
butyl [butoxy(ethoxy)phosphoryl]formate
CID 91568211
bis(diethoxyphosphoryl)methanimine
CID 87803281
ethyl hydrogen sulfate
CID 6004
acetic acid;azane;iron;2-sulfooxyethyl hydrogen sulfate
CID 173464262

Frequently Asked Questions

What is the IUPAC name of tert-butyl [ethoxy(2-sulfooxyethoxy)phosphoryl]formate?
The IUPAC name of tert-butyl [ethoxy(2-sulfooxyethoxy)phosphoryl]formate (CID 156690331) is tert-butyl [ethoxy(2-sulfooxyethoxy)phosphoryl]formate.
What is the SMILES notation for tert-butyl [ethoxy(2-sulfooxyethoxy)phosphoryl]formate?
The canonical SMILES for tert-butyl [ethoxy(2-sulfooxyethoxy)phosphoryl]formate is CCOP(=O)(OCCOS(=O)(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl [ethoxy(2-sulfooxyethoxy)phosphoryl]formate?
The InChIKey is FPVMSSYCPUIEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19O9PS/c1-5-15-19(11,8(10)18-9(2,3)4)16-6-7-17-20(12,13)14/h5-7H2,1-4H3,(H,12,13,14).
What are the key properties of tert-butyl [ethoxy(2-sulfooxyethoxy)phosphoryl]formate?
tert-butyl [ethoxy(2-sulfooxyethoxy)phosphoryl]formate has a molecular weight of 334.28 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [ethoxy(2-sulfooxyethoxy)phosphoryl]formate is sourced from PubChem (CID 156690331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).