2-[2-(butylamino)ethylsulfonyl]ethyl hydrogen sulfate

C8H19NO6S2 — CID 88680588

IUPAC2-[2-(butylamino)ethylsulfonyl]ethyl hydrogen sulfate
SMILESCCCCNCCS(=O)(=O)CCOS(=O)(=O)O
InChIInChI=1S/C8H19NO6S2/c1-2-3-4-9-5-7-16(10,11)8-6-15-17(12,13)14/h9H,2-8H2,1H3,(H,12,13,14)
InChIKeyUHEOFWNHOAQDBX-UHFFFAOYSA-N
MW289.38 g/mol
LogP-0.39
Rot. Bonds10

About 2-[2-(butylamino)ethylsulfonyl]ethyl hydrogen sulfate

2-[2-(butylamino)ethylsulfonyl]ethyl hydrogen sulfate (PubChem CID 88680588) has the molecular formula C8H19NO6S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[2-(butylamino)ethylsulfonyl]ethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[2-(butylamino)ethylsulfonyl]ethyl hydrogen sulfate
PubChem CID88680588
Molecular FormulaC8H19NO6S2
Molecular Weight289.38 g/mol
Exact Mass289.07
IUPAC Name2-[2-(butylamino)ethylsulfonyl]ethyl hydrogen sulfate
SMILESCCCCNCCS(=O)(=O)CCOS(=O)(=O)O
InChIInChI=1S/C8H19NO6S2/c1-2-3-4-9-5-7-16(10,11)8-6-15-17(12,13)14/h9H,2-8H2,1H3,(H,12,13,14)
InChIKeyUHEOFWNHOAQDBX-UHFFFAOYSA-N
XLogP-0.39
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(propylamino)propyl hydrogen sulfate
CID 153323857
butyl hydrogen sulfate;phosphane
CID 173112718
3-(3-methoxypropylamino)propyl hydrogen sulfate
CID 153323846
4-(3-ethoxypropylamino)butyl hydrogen sulfate
CID 153323851
2-[3-(2-propylsulfonylethylamino)propoxy]ethanol
CID 106309894
2-(decylamino)ethanesulfonic acid
CID 13089902
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
butyl hydrogen sulfate;hydrazine
CID 88762415
butyl hydrogen sulfate;heptane
CID 175360663
N-[2-(2-methylpropylsulfonyl)ethyl]hexan-1-amine
CID 106512908
3-ethoxy-N-[2-(2-methoxyethylsulfonyl)ethyl]propan-1-amine
CID 106513266
azanium decyl hydrogen sulfate
CID 21115891

Frequently Asked Questions

What is the IUPAC name of 2-[2-(butylamino)ethylsulfonyl]ethyl hydrogen sulfate?
The IUPAC name of 2-[2-(butylamino)ethylsulfonyl]ethyl hydrogen sulfate (CID 88680588) is 2-[2-(butylamino)ethylsulfonyl]ethyl hydrogen sulfate.
What is the SMILES notation for 2-[2-(butylamino)ethylsulfonyl]ethyl hydrogen sulfate?
The canonical SMILES for 2-[2-(butylamino)ethylsulfonyl]ethyl hydrogen sulfate is CCCCNCCS(=O)(=O)CCOS(=O)(=O)O.
What is the InChIKey of 2-[2-(butylamino)ethylsulfonyl]ethyl hydrogen sulfate?
The InChIKey is UHEOFWNHOAQDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO6S2/c1-2-3-4-9-5-7-16(10,11)8-6-15-17(12,13)14/h9H,2-8H2,1H3,(H,12,13,14).
What are the key properties of 2-[2-(butylamino)ethylsulfonyl]ethyl hydrogen sulfate?
2-[2-(butylamino)ethylsulfonyl]ethyl hydrogen sulfate has a molecular weight of 289.38 g/mol, XLogP of -0.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(butylamino)ethylsulfonyl]ethyl hydrogen sulfate is sourced from PubChem (CID 88680588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).