2,2-dimethoxyethyl(sulfo)sulfamic acid

C4H11NO8S2 — CID 15889422

IUPAC2,2-dimethoxyethyl(sulfo)sulfamic acid
SMILESCOC(CN(S(=O)(=O)O)S(=O)(=O)O)OC
InChIInChI=1S/C4H11NO8S2/c1-12-4(13-2)3-5(14(6,7)8)15(9,10)11/h4H,3H2,1-2H3,(H,6,7,8)(H,9,10,11)
InChIKeyDEBQCZVAWWWTJS-UHFFFAOYSA-N
MW265.26 g/mol
LogP-1.49
Rot. Bonds6

About 2,2-dimethoxyethyl(sulfo)sulfamic acid

2,2-dimethoxyethyl(sulfo)sulfamic acid (PubChem CID 15889422) has the molecular formula C4H11NO8S2 and a molecular weight of 265.26 g/mol. Its IUPAC name is 2,2-dimethoxyethyl(sulfo)sulfamic acid.

Molecular Properties

Compound Name2,2-dimethoxyethyl(sulfo)sulfamic acid
PubChem CID15889422
Molecular FormulaC4H11NO8S2
Molecular Weight265.26 g/mol
Exact Mass264.99
IUPAC Name2,2-dimethoxyethyl(sulfo)sulfamic acid
SMILESCOC(CN(S(=O)(=O)O)S(=O)(=O)O)OC
InChIInChI=1S/C4H11NO8S2/c1-12-4(13-2)3-5(14(6,7)8)15(9,10)11/h4H,3H2,1-2H3,(H,6,7,8)(H,9,10,11)
InChIKeyDEBQCZVAWWWTJS-UHFFFAOYSA-N
XLogP-1.49
TPSA130.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 5-1.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,2-diethoxyethyl(sulfo)sulfamic acid
CID 15889424
N-(2,2-dimethoxyethyl)-N-methylsulfamoyl chloride
CID 86231782
2-methoxyethyl(sulfo)sulfamic acid
CID 15889416
methyl 2-[2,2-dimethoxyethyl(propan-2-yl)amino]acetate
CID 81089731
2-[(2-amino-2-oxoethyl)-(2,2-dimethoxyethyl)amino]acetamide
CID 66222350
2-[2,2-dimethoxyethyl(2-hydroxyethyl)amino]ethanol
CID 66222761
N,N-diethyl-2,2-dimethoxyethanamine
CID 21281611
1-tert-butyl-1-(2,2-dimethoxyethyl)urea
CID 13172165
3-[2,2-dimethoxyethyl(propan-2-yl)amino]propan-1-ol
CID 66221489
2-(dimethylamino)ethyl-sulfosulfamic acid
CID 15889414
4-acetyl-N-(2,2-dimethoxyethyl)-N-methylbenzenesulfonamide
CID 3724820
2-[2,2-dimethoxyethyl(methyl)amino]-N-propylacetamide
CID 66221480

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxyethyl(sulfo)sulfamic acid?
The IUPAC name of 2,2-dimethoxyethyl(sulfo)sulfamic acid (CID 15889422) is 2,2-dimethoxyethyl(sulfo)sulfamic acid.
What is the SMILES notation for 2,2-dimethoxyethyl(sulfo)sulfamic acid?
The canonical SMILES for 2,2-dimethoxyethyl(sulfo)sulfamic acid is COC(CN(S(=O)(=O)O)S(=O)(=O)O)OC.
What is the InChIKey of 2,2-dimethoxyethyl(sulfo)sulfamic acid?
The InChIKey is DEBQCZVAWWWTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO8S2/c1-12-4(13-2)3-5(14(6,7)8)15(9,10)11/h4H,3H2,1-2H3,(H,6,7,8)(H,9,10,11).
What are the key properties of 2,2-dimethoxyethyl(sulfo)sulfamic acid?
2,2-dimethoxyethyl(sulfo)sulfamic acid has a molecular weight of 265.26 g/mol, XLogP of -1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxyethyl(sulfo)sulfamic acid is sourced from PubChem (CID 15889422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).