1-nitropropane-2-sulfonate

C3H6NO5S- — CID 18945777

IUPAC1-nitropropane-2-sulfonate
SMILESCC(C[N+](=O)[O-])S(=O)(=O)[O-]
InChIInChI=1S/C3H7NO5S/c1-3(2-4(5)6)10(7,8)9/h3H,2H2,1H3,(H,7,8,9)/p-1
InChIKeyQKOGUHLWDDXATD-UHFFFAOYSA-M
MW168.15 g/mol
LogP-0.80
Rot. Bonds3

About 1-nitropropane-2-sulfonate

1-nitropropane-2-sulfonate (PubChem CID 18945777) has the molecular formula C3H6NO5S- and a molecular weight of 168.15 g/mol. Its IUPAC name is 1-nitropropane-2-sulfonate.

Molecular Properties

Compound Name1-nitropropane-2-sulfonate
PubChem CID18945777
Molecular FormulaC3H6NO5S-
Molecular Weight168.15 g/mol
Exact Mass168.00
IUPAC Name1-nitropropane-2-sulfonate
SMILESCC(C[N+](=O)[O-])S(=O)(=O)[O-]
InChIInChI=1S/C3H7NO5S/c1-3(2-4(5)6)10(7,8)9/h3H,2H2,1H3,(H,7,8,9)/p-1
InChIKeyQKOGUHLWDDXATD-UHFFFAOYSA-M
XLogP-0.80
TPSA100.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 5-0.80
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 1-nitropropane-2-sulfonate?
The IUPAC name of 1-nitropropane-2-sulfonate (CID 18945777) is 1-nitropropane-2-sulfonate.
What is the SMILES notation for 1-nitropropane-2-sulfonate?
The canonical SMILES for 1-nitropropane-2-sulfonate is CC(C[N+](=O)[O-])S(=O)(=O)[O-].
What is the InChIKey of 1-nitropropane-2-sulfonate?
The InChIKey is QKOGUHLWDDXATD-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H7NO5S/c1-3(2-4(5)6)10(7,8)9/h3H,2H2,1H3,(H,7,8,9)/p-1.
What are the key properties of 1-nitropropane-2-sulfonate?
1-nitropropane-2-sulfonate has a molecular weight of 168.15 g/mol, XLogP of -0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitropropane-2-sulfonate is sourced from PubChem (CID 18945777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).