2,2-diethoxyethyl(sulfo)sulfamic acid

C6H15NO8S2 — CID 15889424

IUPAC2,2-diethoxyethyl(sulfo)sulfamic acid
SMILESCCOC(CN(S(=O)(=O)O)S(=O)(=O)O)OCC
InChIInChI=1S/C6H15NO8S2/c1-3-14-6(15-4-2)5-7(16(8,9)10)17(11,12)13/h6H,3-5H2,1-2H3,(H,8,9,10)(H,11,12,13)
InChIKeyJUJKRHSLMOMSDP-UHFFFAOYSA-N
MW293.32 g/mol
LogP-0.71
Rot. Bonds8

About 2,2-diethoxyethyl(sulfo)sulfamic acid

2,2-diethoxyethyl(sulfo)sulfamic acid (PubChem CID 15889424) has the molecular formula C6H15NO8S2 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2,2-diethoxyethyl(sulfo)sulfamic acid.

Molecular Properties

Compound Name2,2-diethoxyethyl(sulfo)sulfamic acid
PubChem CID15889424
Molecular FormulaC6H15NO8S2
Molecular Weight293.32 g/mol
Exact Mass293.02
IUPAC Name2,2-diethoxyethyl(sulfo)sulfamic acid
SMILESCCOC(CN(S(=O)(=O)O)S(=O)(=O)O)OCC
InChIInChI=1S/C6H15NO8S2/c1-3-14-6(15-4-2)5-7(16(8,9)10)17(11,12)13/h6H,3-5H2,1-2H3,(H,8,9,10)(H,11,12,13)
InChIKeyJUJKRHSLMOMSDP-UHFFFAOYSA-N
XLogP-0.71
TPSA130.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 5-0.71
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-dimethoxyethyl(sulfo)sulfamic acid
CID 15889422
3,3-diethoxypropanenitrile;sulfuric acid
CID 174960447
2-[2,2-diethoxyethyl(propan-2-yl)amino]ethanol
CID 63619203
N-(2,2-diethoxyethyl)-N,3-dimethylbutan-1-amine
CID 63619021
N-(2,2-diethoxyethyl)-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 63618860
N-(cyclopropylmethyl)-N-(2,2-diethoxyethyl)propan-2-amine
CID 63619184
2-[2,2-diethoxyethyl(methyl)amino]-N-propylacetamide
CID 63619039
N-(2,2-diethoxyethyl)-2,2,2-trifluoro-N-methylethanamine
CID 63618857
[2-(dimethylamino)-1-ethoxyethyl] nitrate
CID 154091069
N-(cyclopropylmethyl)-2,2-diethoxy-N-methylethanamine
CID 63618697
lithium 1,1-diethoxypropane
CID 11355511
2-[2,2-diethoxyethyl(pentan-3-yl)amino]ethanol
CID 63616990

Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxyethyl(sulfo)sulfamic acid?
The IUPAC name of 2,2-diethoxyethyl(sulfo)sulfamic acid (CID 15889424) is 2,2-diethoxyethyl(sulfo)sulfamic acid.
What is the SMILES notation for 2,2-diethoxyethyl(sulfo)sulfamic acid?
The canonical SMILES for 2,2-diethoxyethyl(sulfo)sulfamic acid is CCOC(CN(S(=O)(=O)O)S(=O)(=O)O)OCC.
What is the InChIKey of 2,2-diethoxyethyl(sulfo)sulfamic acid?
The InChIKey is JUJKRHSLMOMSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO8S2/c1-3-14-6(15-4-2)5-7(16(8,9)10)17(11,12)13/h6H,3-5H2,1-2H3,(H,8,9,10)(H,11,12,13).
What are the key properties of 2,2-diethoxyethyl(sulfo)sulfamic acid?
2,2-diethoxyethyl(sulfo)sulfamic acid has a molecular weight of 293.32 g/mol, XLogP of -0.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxyethyl(sulfo)sulfamic acid is sourced from PubChem (CID 15889424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).