2-(methanesulfonamido)ethyl hydrogen sulfate

C3H9NO6S2 — CID 57291133

IUPAC2-(methanesulfonamido)ethyl hydrogen sulfate
SMILESCS(=O)(=O)NCCOS(=O)(=O)O
InChIInChI=1S/C3H9NO6S2/c1-11(5,6)4-2-3-10-12(7,8)9/h4H,2-3H2,1H3,(H,7,8,9)
InChIKeyXTDWJTSLVFMBGJ-UHFFFAOYSA-N
MW219.24 g/mol
LogP-1.64
Rot. Bonds5

About 2-(methanesulfonamido)ethyl hydrogen sulfate

2-(methanesulfonamido)ethyl hydrogen sulfate (PubChem CID 57291133) has the molecular formula C3H9NO6S2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-(methanesulfonamido)ethyl hydrogen sulfate.

Molecular Properties

Compound Name2-(methanesulfonamido)ethyl hydrogen sulfate
PubChem CID57291133
Molecular FormulaC3H9NO6S2
Molecular Weight219.24 g/mol
Exact Mass218.99
IUPAC Name2-(methanesulfonamido)ethyl hydrogen sulfate
SMILESCS(=O)(=O)NCCOS(=O)(=O)O
InChIInChI=1S/C3H9NO6S2/c1-11(5,6)4-2-3-10-12(7,8)9/h4H,2-3H2,1H3,(H,7,8,9)
InChIKeyXTDWJTSLVFMBGJ-UHFFFAOYSA-N
XLogP-1.64
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-1.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-(methanesulfonamido)ethyl hydrogen sulfate?
The IUPAC name of 2-(methanesulfonamido)ethyl hydrogen sulfate (CID 57291133) is 2-(methanesulfonamido)ethyl hydrogen sulfate.
What is the SMILES notation for 2-(methanesulfonamido)ethyl hydrogen sulfate?
The canonical SMILES for 2-(methanesulfonamido)ethyl hydrogen sulfate is CS(=O)(=O)NCCOS(=O)(=O)O.
What is the InChIKey of 2-(methanesulfonamido)ethyl hydrogen sulfate?
The InChIKey is XTDWJTSLVFMBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO6S2/c1-11(5,6)4-2-3-10-12(7,8)9/h4H,2-3H2,1H3,(H,7,8,9).
What are the key properties of 2-(methanesulfonamido)ethyl hydrogen sulfate?
2-(methanesulfonamido)ethyl hydrogen sulfate has a molecular weight of 219.24 g/mol, XLogP of -1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methanesulfonamido)ethyl hydrogen sulfate is sourced from PubChem (CID 57291133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).