sodium;4-chloro-3-nitrobenzenesulfinic acid;hydride

C6H5ClNNaO4S — CID 173077568

IUPACsodium;4-chloro-3-nitrobenzenesulfinic acid;hydride
SMILESO=[N+]([O-])c1cc(S(=O)O)ccc1Cl.[H-].[Na+]
InChIInChI=1S/C6H4ClNO4S.Na.H/c7-5-2-1-4(13(11)12)3-6(5)8(9)10;;/h1-3H,(H,11,12);;/q;+1;-1
InChIKeyAAVBUJSKIVSODA-UHFFFAOYSA-N
MW245.62 g/mol
LogP-1.05
Rot. Bonds2

About sodium;4-chloro-3-nitrobenzenesulfinic acid;hydride

sodium;4-chloro-3-nitrobenzenesulfinic acid;hydride (PubChem CID 173077568) has the molecular formula C6H5ClNNaO4S and a molecular weight of 245.62 g/mol. Its IUPAC name is sodium;4-chloro-3-nitrobenzenesulfinic acid;hydride.

Molecular Properties

Compound Namesodium;4-chloro-3-nitrobenzenesulfinic acid;hydride
PubChem CID173077568
Molecular FormulaC6H5ClNNaO4S
Molecular Weight245.62 g/mol
Exact Mass244.95
IUPAC Namesodium;4-chloro-3-nitrobenzenesulfinic acid;hydride
SMILESO=[N+]([O-])c1cc(S(=O)O)ccc1Cl.[H-].[Na+]
InChIInChI=1S/C6H4ClNO4S.Na.H/c7-5-2-1-4(13(11)12)3-6(5)8(9)10;;/h1-3H,(H,11,12);;/q;+1;-1
InChIKeyAAVBUJSKIVSODA-UHFFFAOYSA-N
XLogP-1.05
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.62
LogP ≤ 5-1.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-chloro-3-nitrobenzenesulfinate
CID 5169128
4-amino-3-nitrobenzenesulfinic acid
CID 46911807
sodium;hydride;phenyl 4-chloro-3-nitrobenzenesulfinate
CID 174703416
4-methyl-3,5-dinitrobenzenesulfinic acid;yttrium
CID 58860099
potassium 4-chloro-3-nitrobenzenesulfonic acid
CID 54600427
3-(4-chloro-3-nitrophenyl)prop-2-en-1-ol
CID 79334896
sodium;hydride;2-nitrobenzenesulfinic acid
CID 132648001
4-chloro-3-nitrobenzonitrile;ethane
CID 143546279
N-[(4-chloro-3-nitrophenyl)methyl]-2-ethylsulfinylethanamine
CID 115627146
sodium 3-chloro-4-methyl-5-nitrobenzenesulfinate
CID 165455370
2-chloro-5-nitrobicyclo[2.2.0]hexa-1(6),2,4-triene;hydrogen sulfite
CID 174509176
(4-chloro-3-nitrophenyl)-trifluoroboranuide
CID 56845226

Frequently Asked Questions

What is the IUPAC name of sodium;4-chloro-3-nitrobenzenesulfinic acid;hydride?
The IUPAC name of sodium;4-chloro-3-nitrobenzenesulfinic acid;hydride (CID 173077568) is sodium;4-chloro-3-nitrobenzenesulfinic acid;hydride.
What is the SMILES notation for sodium;4-chloro-3-nitrobenzenesulfinic acid;hydride?
The canonical SMILES for sodium;4-chloro-3-nitrobenzenesulfinic acid;hydride is O=[N+]([O-])c1cc(S(=O)O)ccc1Cl.[H-].[Na+].
What is the InChIKey of sodium;4-chloro-3-nitrobenzenesulfinic acid;hydride?
The InChIKey is AAVBUJSKIVSODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClNO4S.Na.H/c7-5-2-1-4(13(11)12)3-6(5)8(9)10;;/h1-3H,(H,11,12);;/q;+1;-1.
What are the key properties of sodium;4-chloro-3-nitrobenzenesulfinic acid;hydride?
sodium;4-chloro-3-nitrobenzenesulfinic acid;hydride has a molecular weight of 245.62 g/mol, XLogP of -1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-chloro-3-nitrobenzenesulfinic acid;hydride is sourced from PubChem (CID 173077568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).