nitro prop-2-ene-1-sulfonate

C3H5NO5S — CID 174788650

IUPACnitro prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)O[N+](=O)[O-]
InChIInChI=1S/C3H5NO5S/c1-2-3-10(7,8)9-4(5)6/h2H,1,3H2
InChIKeyOWXJUUVDUAVUNG-UHFFFAOYSA-N
MW167.14 g/mol
LogP-0.29
Rot. Bonds4

About nitro prop-2-ene-1-sulfonate

nitro prop-2-ene-1-sulfonate (PubChem CID 174788650) has the molecular formula C3H5NO5S and a molecular weight of 167.14 g/mol. Its IUPAC name is nitro prop-2-ene-1-sulfonate.

Molecular Properties

Compound Namenitro prop-2-ene-1-sulfonate
PubChem CID174788650
Molecular FormulaC3H5NO5S
Molecular Weight167.14 g/mol
Exact Mass166.99
IUPAC Namenitro prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)O[N+](=O)[O-]
InChIInChI=1S/C3H5NO5S/c1-2-3-10(7,8)9-4(5)6/h2H,1,3H2
InChIKeyOWXJUUVDUAVUNG-UHFFFAOYSA-N
XLogP-0.29
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.14
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of nitro prop-2-ene-1-sulfonate?
The IUPAC name of nitro prop-2-ene-1-sulfonate (CID 174788650) is nitro prop-2-ene-1-sulfonate.
What is the SMILES notation for nitro prop-2-ene-1-sulfonate?
The canonical SMILES for nitro prop-2-ene-1-sulfonate is C=CCS(=O)(=O)O[N+](=O)[O-].
What is the InChIKey of nitro prop-2-ene-1-sulfonate?
The InChIKey is OWXJUUVDUAVUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5NO5S/c1-2-3-10(7,8)9-4(5)6/h2H,1,3H2.
What are the key properties of nitro prop-2-ene-1-sulfonate?
nitro prop-2-ene-1-sulfonate has a molecular weight of 167.14 g/mol, XLogP of -0.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nitro prop-2-ene-1-sulfonate is sourced from PubChem (CID 174788650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).