CID 87359197

C6H5ClN2NaO4S — CID 87359197

IUPAC—
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCl)cc1.[Na]
InChIInChI=1S/C6H5ClN2O4S.Na/c7-8-14(12,13)6-3-1-5(2-4-6)9(10)11;/h1-4,8H;
InChIKeyUNBPAFYGIUIQJA-UHFFFAOYSA-N
MW259.63 g/mol
LogP0.65
Rot. Bonds3

About CID 87359197

CID 87359197 (PubChem CID 87359197) has the molecular formula C6H5ClN2NaO4S and a molecular weight of 259.63 g/mol.

Molecular Properties

Compound NameCID 87359197
PubChem CID87359197
Molecular FormulaC6H5ClN2NaO4S
Molecular Weight259.63 g/mol
Exact Mass258.96
IUPAC Name—
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCl)cc1.[Na]
InChIInChI=1S/C6H5ClN2O4S.Na/c7-8-14(12,13)6-3-1-5(2-4-6)9(10)11;/h1-4,8H;
InChIKeyUNBPAFYGIUIQJA-UHFFFAOYSA-N
XLogP0.65
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.63
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyano-4-nitrobenzenesulfonamide
CID 100975639
N-methoxy-4-nitrobenzenesulfonamide
CID 56777248
4-nitro-N-(2,3,4,5,6-pentamethylphenyl)benzenesulfonamide
CID 101434436
4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542
N-chloro-N'-(4-nitrophenyl)sulfonylethanimidamide
CID 5151579
[(4-nitrophenyl)sulfonylamino]carbamic acid
CID 170161166
4-nitrobenzenesulfonic acid
CID 160847002
cesium 4-nitrobenzenesulfonate
CID 101283504
(4-nitrophenyl)sulfonylchloranium
CID 23587686
4-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 682201
4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 885109
4-nitro-N-prop-2-enylbenzenesulfonamide
CID 2832204

Frequently Asked Questions

What is the IUPAC name of CID 87359197?
The IUPAC name of CID 87359197 (CID 87359197) is not available.
What is the SMILES notation for CID 87359197?
The canonical SMILES for CID 87359197 is O=[N+]([O-])c1ccc(S(=O)(=O)NCl)cc1.[Na].
What is the InChIKey of CID 87359197?
The InChIKey is UNBPAFYGIUIQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2O4S.Na/c7-8-14(12,13)6-3-1-5(2-4-6)9(10)11;/h1-4,8H;.
What are the key properties of CID 87359197?
CID 87359197 has a molecular weight of 259.63 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87359197 is sourced from PubChem (CID 87359197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).