sodium;isothiocyanic acid;phenylphosphonic acid

C7H7NNaO3PS — CID 172846333

IUPACsodium;isothiocyanic acid;phenylphosphonic acid
SMILESN=C=S.O=P(O)(O)c1cc[c-]cc1.[Na+]
InChIInChI=1S/C6H6O3P.CHNS.Na/c7-10(8,9)6-4-2-1-3-5-6;2-1-3;/h2-5H,(H2,7,8,9);2H;/q-1;;+1
InChIKeyUTUBEZFTUIEEOE-UHFFFAOYSA-N
MW239.17 g/mol
LogP-2.04
Rot. Bonds1

About sodium;isothiocyanic acid;phenylphosphonic acid

sodium;isothiocyanic acid;phenylphosphonic acid (PubChem CID 172846333) has the molecular formula C7H7NNaO3PS and a molecular weight of 239.17 g/mol. Its IUPAC name is sodium;isothiocyanic acid;phenylphosphonic acid.

Molecular Properties

Compound Namesodium;isothiocyanic acid;phenylphosphonic acid
PubChem CID172846333
Molecular FormulaC7H7NNaO3PS
Molecular Weight239.17 g/mol
Exact Mass238.98
IUPAC Namesodium;isothiocyanic acid;phenylphosphonic acid
SMILESN=C=S.O=P(O)(O)c1cc[c-]cc1.[Na+]
InChIInChI=1S/C6H6O3P.CHNS.Na/c7-10(8,9)6-4-2-1-3-5-6;2-1-3;/h2-5H,(H2,7,8,9);2H;/q-1;;+1
InChIKeyUTUBEZFTUIEEOE-UHFFFAOYSA-N
XLogP-2.04
TPSA81.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.17
LogP ≤ 5-2.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;isothiocyanic acid;phenylphosphonic acid?
The IUPAC name of sodium;isothiocyanic acid;phenylphosphonic acid (CID 172846333) is sodium;isothiocyanic acid;phenylphosphonic acid.
What is the SMILES notation for sodium;isothiocyanic acid;phenylphosphonic acid?
The canonical SMILES for sodium;isothiocyanic acid;phenylphosphonic acid is N=C=S.O=P(O)(O)c1cc[c-]cc1.[Na+].
What is the InChIKey of sodium;isothiocyanic acid;phenylphosphonic acid?
The InChIKey is UTUBEZFTUIEEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3P.CHNS.Na/c7-10(8,9)6-4-2-1-3-5-6;2-1-3;/h2-5H,(H2,7,8,9);2H;/q-1;;+1.
What are the key properties of sodium;isothiocyanic acid;phenylphosphonic acid?
sodium;isothiocyanic acid;phenylphosphonic acid has a molecular weight of 239.17 g/mol, XLogP of -2.04, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;isothiocyanic acid;phenylphosphonic acid is sourced from PubChem (CID 172846333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).