sodium 4-isothiocyanatobenzenesulfonate

C7H4NNaO3S2 — CID 23666321

IUPACsodium 4-isothiocyanatobenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(N=C=S)cc1.[Na+]
InChIInChI=1S/C7H5NO3S2.Na/c9-13(10,11)7-3-1-6(2-4-7)8-5-12;/h1-4H,(H,9,10,11);/q;+1/p-1
InChIKeyXYARUYHGTRIFSR-UHFFFAOYSA-M
MW237.24 g/mol
LogP-1.67
Rot. Bonds2

About sodium 4-isothiocyanatobenzenesulfonate

sodium 4-isothiocyanatobenzenesulfonate (PubChem CID 23666321) has the molecular formula C7H4NNaO3S2 and a molecular weight of 237.24 g/mol. Its IUPAC name is sodium 4-isothiocyanatobenzenesulfonate.

Molecular Properties

Compound Namesodium 4-isothiocyanatobenzenesulfonate
PubChem CID23666321
Molecular FormulaC7H4NNaO3S2
Molecular Weight237.24 g/mol
Exact Mass236.95
IUPAC Namesodium 4-isothiocyanatobenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(N=C=S)cc1.[Na+]
InChIInChI=1S/C7H5NO3S2.Na/c9-13(10,11)7-3-1-6(2-4-7)8-5-12;/h1-4H,(H,9,10,11);/q;+1/p-1
InChIKeyXYARUYHGTRIFSR-UHFFFAOYSA-M
XLogP-1.67
TPSA69.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.24
LogP ≤ 5-1.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

sodium;4-isothiocyanatobenzenesulfonic acid;hydrate
CID 22715635
4-[[4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]benzenesulfonate
CID 4263355
2-(4-isothiocyanatophenyl)sulfonylethanol
CID 3479687
4-[(4-isothiocyanatophenyl)sulfonylamino]benzenesulfonamide
CID 86053947
4-[2-(4-sulfonatophenyl)ethynyl]benzenesulfonate
CID 101250013
disodium;4-(4-sulfonatophenyl)sulfonylbenzenesulfonate
CID 167311689
disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate
CID 139048064
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
sodium;benzenesulfonate;hydrate
CID 23670746
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
isothiocyanatobenzene;sulfane
CID 159826768

Frequently Asked Questions

What is the IUPAC name of sodium 4-isothiocyanatobenzenesulfonate?
The IUPAC name of sodium 4-isothiocyanatobenzenesulfonate (CID 23666321) is sodium 4-isothiocyanatobenzenesulfonate.
What is the SMILES notation for sodium 4-isothiocyanatobenzenesulfonate?
The canonical SMILES for sodium 4-isothiocyanatobenzenesulfonate is O=S(=O)([O-])c1ccc(N=C=S)cc1.[Na+].
What is the InChIKey of sodium 4-isothiocyanatobenzenesulfonate?
The InChIKey is XYARUYHGTRIFSR-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5NO3S2.Na/c9-13(10,11)7-3-1-6(2-4-7)8-5-12;/h1-4H,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 4-isothiocyanatobenzenesulfonate?
sodium 4-isothiocyanatobenzenesulfonate has a molecular weight of 237.24 g/mol, XLogP of -1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-isothiocyanatobenzenesulfonate is sourced from PubChem (CID 23666321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).