sodium 1-nitropropane-2-sulfonate

C3H6NNaO5S — CID 158531745

IUPACsodium 1-nitropropane-2-sulfonate
SMILESCC(C[N+](=O)[O-])S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H7NO5S.Na/c1-3(2-4(5)6)10(7,8)9;/h3H,2H2,1H3,(H,7,8,9);/q;+1/p-1
InChIKeyHNLNPPDHQJZYDS-UHFFFAOYSA-M
MW191.14 g/mol
LogP-3.80
Rot. Bonds3

About sodium 1-nitropropane-2-sulfonate

sodium 1-nitropropane-2-sulfonate (PubChem CID 158531745) has the molecular formula C3H6NNaO5S and a molecular weight of 191.14 g/mol. Its IUPAC name is sodium 1-nitropropane-2-sulfonate.

Molecular Properties

Compound Namesodium 1-nitropropane-2-sulfonate
PubChem CID158531745
Molecular FormulaC3H6NNaO5S
Molecular Weight191.14 g/mol
Exact Mass190.99
IUPAC Namesodium 1-nitropropane-2-sulfonate
SMILESCC(C[N+](=O)[O-])S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H7NO5S.Na/c1-3(2-4(5)6)10(7,8)9;/h3H,2H2,1H3,(H,7,8,9);/q;+1/p-1
InChIKeyHNLNPPDHQJZYDS-UHFFFAOYSA-M
XLogP-3.80
TPSA100.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.14
LogP ≤ 5-3.80
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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Frequently Asked Questions

What is the IUPAC name of sodium 1-nitropropane-2-sulfonate?
The IUPAC name of sodium 1-nitropropane-2-sulfonate (CID 158531745) is sodium 1-nitropropane-2-sulfonate.
What is the SMILES notation for sodium 1-nitropropane-2-sulfonate?
The canonical SMILES for sodium 1-nitropropane-2-sulfonate is CC(C[N+](=O)[O-])S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-nitropropane-2-sulfonate?
The InChIKey is HNLNPPDHQJZYDS-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H7NO5S.Na/c1-3(2-4(5)6)10(7,8)9;/h3H,2H2,1H3,(H,7,8,9);/q;+1/p-1.
What are the key properties of sodium 1-nitropropane-2-sulfonate?
sodium 1-nitropropane-2-sulfonate has a molecular weight of 191.14 g/mol, XLogP of -3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-nitropropane-2-sulfonate is sourced from PubChem (CID 158531745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).