sodium;2-chloro-4-nitrobenzenesulfonic acid;hydride

C6H5ClNNaO5S — CID 173278342

IUPACsodium;2-chloro-4-nitrobenzenesulfonic acid;hydride
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)O)c(Cl)c1.[H-].[Na+]
InChIInChI=1S/C6H4ClNO5S.Na.H/c7-5-3-4(8(9)10)1-2-6(5)14(11,12)13;;/h1-3H,(H,11,12,13);;/q;+1;-1
InChIKeyJITYAZKNZQNMKK-UHFFFAOYSA-N
MW261.62 g/mol
LogP-1.39
Rot. Bonds2

About sodium;2-chloro-4-nitrobenzenesulfonic acid;hydride

sodium;2-chloro-4-nitrobenzenesulfonic acid;hydride (PubChem CID 173278342) has the molecular formula C6H5ClNNaO5S and a molecular weight of 261.62 g/mol. Its IUPAC name is sodium;2-chloro-4-nitrobenzenesulfonic acid;hydride.

Molecular Properties

Compound Namesodium;2-chloro-4-nitrobenzenesulfonic acid;hydride
PubChem CID173278342
Molecular FormulaC6H5ClNNaO5S
Molecular Weight261.62 g/mol
Exact Mass260.95
IUPAC Namesodium;2-chloro-4-nitrobenzenesulfonic acid;hydride
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)O)c(Cl)c1.[H-].[Na+]
InChIInChI=1S/C6H4ClNO5S.Na.H/c7-5-3-4(8(9)10)1-2-6(5)14(11,12)13;;/h1-3H,(H,11,12,13);;/q;+1;-1
InChIKeyJITYAZKNZQNMKK-UHFFFAOYSA-N
XLogP-1.39
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.62
LogP ≤ 5-1.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium;2-chloro-4-nitrobenzenesulfonic acid;hydride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-4-nitrobenzenesulfonic acid;hydrochloride
CID 88842241
sodium 2-methyl-5-nitrobenzenesulfonic acid
CID 23718308
sodium;2,4-dichlorobenzenesulfonic acid;hydride
CID 173175851
sodium;hydride;4-nitro-2-sulfobenzoic acid
CID 173234399
2,5-dinitrobenzenesulfonic acid;sulfurochloridic acid
CID 89253341
sodium;2-carbamoyl-5-nitrobenzenesulfonic acid;hydride
CID 173084688
2-fluoro-5-nitrobenzenesulfonic acid;hydrochloride
CID 174777146
methyl 2-(2-chloro-4-nitrophenyl)sulfonylacetate
CID 23274961
CID 131878573
CID 131878573
2-(ethylamino)-4-nitrobenzenesulfonic acid
CID 14833051
potassium 2-chloro-4-nitrophenol
CID 71150199
sodium;hydride;3-nitrobenzenesulfonic acid
CID 173005538

Frequently Asked Questions

What is the IUPAC name of sodium;2-chloro-4-nitrobenzenesulfonic acid;hydride?
The IUPAC name of sodium;2-chloro-4-nitrobenzenesulfonic acid;hydride (CID 173278342) is sodium;2-chloro-4-nitrobenzenesulfonic acid;hydride.
What is the SMILES notation for sodium;2-chloro-4-nitrobenzenesulfonic acid;hydride?
The canonical SMILES for sodium;2-chloro-4-nitrobenzenesulfonic acid;hydride is O=[N+]([O-])c1ccc(S(=O)(=O)O)c(Cl)c1.[H-].[Na+].
What is the InChIKey of sodium;2-chloro-4-nitrobenzenesulfonic acid;hydride?
The InChIKey is JITYAZKNZQNMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClNO5S.Na.H/c7-5-3-4(8(9)10)1-2-6(5)14(11,12)13;;/h1-3H,(H,11,12,13);;/q;+1;-1.
What are the key properties of sodium;2-chloro-4-nitrobenzenesulfonic acid;hydride?
sodium;2-chloro-4-nitrobenzenesulfonic acid;hydride has a molecular weight of 261.62 g/mol, XLogP of -1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-chloro-4-nitrobenzenesulfonic acid;hydride is sourced from PubChem (CID 173278342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).