2-nitroethanesulfonate

C2H4NO5S- — CID 18945789

IUPAC2-nitroethanesulfonate
SMILESO=[N+]([O-])CCS(=O)(=O)[O-]
InChIInChI=1S/C2H5NO5S/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,6,7,8)/p-1
InChIKeyXUQAFGRPWSFCHX-UHFFFAOYSA-M
MW154.12 g/mol
LogP-1.19
Rot. Bonds3

About 2-nitroethanesulfonate

2-nitroethanesulfonate (PubChem CID 18945789) has the molecular formula C2H4NO5S- and a molecular weight of 154.12 g/mol. Its IUPAC name is 2-nitroethanesulfonate.

Molecular Properties

Compound Name2-nitroethanesulfonate
PubChem CID18945789
Molecular FormulaC2H4NO5S-
Molecular Weight154.12 g/mol
Exact Mass153.98
IUPAC Name2-nitroethanesulfonate
SMILESO=[N+]([O-])CCS(=O)(=O)[O-]
InChIInChI=1S/C2H5NO5S/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,6,7,8)/p-1
InChIKeyXUQAFGRPWSFCHX-UHFFFAOYSA-M
XLogP-1.19
TPSA100.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 5-1.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

dilithium;ethane-1,2-disulfonate
CID 87246309
strontium ethane-1,2-disulfonate
CID 87366284
ethane-1,2-disulfonate;silver
CID 87079782
4-(2-nitroethylsulfonyl)phenol
CID 174789289
1,13-dinitrotridecane
CID 19902714
propane-1,3-disulfonate;silver
CID 87079724
undecane-1,11-disulfonate
CID 23618255
disodium;decane-1,10-disulfonate
CID 87519177
lithium propane-1-sulfonate
CID 131984534
lithium 2-fluoroethanesulfonate
CID 163830662
sodium 2-nitroethanolate
CID 15264148
2-hydroxyethanesulfonate
CID 18931617

Frequently Asked Questions

What is the IUPAC name of 2-nitroethanesulfonate?
The IUPAC name of 2-nitroethanesulfonate (CID 18945789) is 2-nitroethanesulfonate.
What is the SMILES notation for 2-nitroethanesulfonate?
The canonical SMILES for 2-nitroethanesulfonate is O=[N+]([O-])CCS(=O)(=O)[O-].
What is the InChIKey of 2-nitroethanesulfonate?
The InChIKey is XUQAFGRPWSFCHX-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H5NO5S/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,6,7,8)/p-1.
What are the key properties of 2-nitroethanesulfonate?
2-nitroethanesulfonate has a molecular weight of 154.12 g/mol, XLogP of -1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitroethanesulfonate is sourced from PubChem (CID 18945789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).