sodium;4-isothiocyanatobenzenesulfonic acid;hydrate

C7H7NNaO4S2+ — CID 22715635

IUPACsodium;4-isothiocyanatobenzenesulfonic acid;hydrate
SMILESO.O=S(=O)(O)c1ccc(N=C=S)cc1.[Na+]
InChIInChI=1S/C7H5NO3S2.Na.H2O/c9-13(10,11)7-3-1-6(2-4-7)8-5-12;;/h1-4H,(H,9,10,11);;1H2/q;+1;
InChIKeyTYLQYONISARSPL-UHFFFAOYSA-N
MW256.26 g/mol
LogP-2.15
Rot. Bonds2

About sodium;4-isothiocyanatobenzenesulfonic acid;hydrate

sodium;4-isothiocyanatobenzenesulfonic acid;hydrate (PubChem CID 22715635) has the molecular formula C7H7NNaO4S2+ and a molecular weight of 256.26 g/mol. Its IUPAC name is sodium;4-isothiocyanatobenzenesulfonic acid;hydrate.

Molecular Properties

Compound Namesodium;4-isothiocyanatobenzenesulfonic acid;hydrate
PubChem CID22715635
Molecular FormulaC7H7NNaO4S2+
Molecular Weight256.26 g/mol
Exact Mass255.97
IUPAC Namesodium;4-isothiocyanatobenzenesulfonic acid;hydrate
SMILESO.O=S(=O)(O)c1ccc(N=C=S)cc1.[Na+]
InChIInChI=1S/C7H5NO3S2.Na.H2O/c9-13(10,11)7-3-1-6(2-4-7)8-5-12;;/h1-4H,(H,9,10,11);;1H2/q;+1;
InChIKeyTYLQYONISARSPL-UHFFFAOYSA-N
XLogP-2.15
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-2.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;4-isothiocyanatobenzenesulfonic acid;hydrate?
The IUPAC name of sodium;4-isothiocyanatobenzenesulfonic acid;hydrate (CID 22715635) is sodium;4-isothiocyanatobenzenesulfonic acid;hydrate.
What is the SMILES notation for sodium;4-isothiocyanatobenzenesulfonic acid;hydrate?
The canonical SMILES for sodium;4-isothiocyanatobenzenesulfonic acid;hydrate is O.O=S(=O)(O)c1ccc(N=C=S)cc1.[Na+].
What is the InChIKey of sodium;4-isothiocyanatobenzenesulfonic acid;hydrate?
The InChIKey is TYLQYONISARSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO3S2.Na.H2O/c9-13(10,11)7-3-1-6(2-4-7)8-5-12;;/h1-4H,(H,9,10,11);;1H2/q;+1;.
What are the key properties of sodium;4-isothiocyanatobenzenesulfonic acid;hydrate?
sodium;4-isothiocyanatobenzenesulfonic acid;hydrate has a molecular weight of 256.26 g/mol, XLogP of -2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-isothiocyanatobenzenesulfonic acid;hydrate is sourced from PubChem (CID 22715635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).