sodium 4-chloro-3-nitrobenzenesulfinate

C6H3ClNNaO4S — CID 5169128

IUPACsodium 4-chloro-3-nitrobenzenesulfinate
SMILESO=[N+]([O-])c1cc(S(=O)[O-])ccc1Cl.[Na+]
InChIInChI=1S/C6H4ClNO4S.Na/c7-5-2-1-4(13(11)12)3-6(5)8(9)10;/h1-3H,(H,11,12);/q;+1/p-1
InChIKeyAMKPYVBQLZMLRA-UHFFFAOYSA-M
MW243.60 g/mol
LogP-1.51
Rot. Bonds2

About sodium 4-chloro-3-nitrobenzenesulfinate

sodium 4-chloro-3-nitrobenzenesulfinate (PubChem CID 5169128) has the molecular formula C6H3ClNNaO4S and a molecular weight of 243.60 g/mol. Its IUPAC name is sodium 4-chloro-3-nitrobenzenesulfinate.

Molecular Properties

Compound Namesodium 4-chloro-3-nitrobenzenesulfinate
PubChem CID5169128
Molecular FormulaC6H3ClNNaO4S
Molecular Weight243.60 g/mol
Exact Mass242.94
IUPAC Namesodium 4-chloro-3-nitrobenzenesulfinate
SMILESO=[N+]([O-])c1cc(S(=O)[O-])ccc1Cl.[Na+]
InChIInChI=1S/C6H4ClNO4S.Na/c7-5-2-1-4(13(11)12)3-6(5)8(9)10;/h1-3H,(H,11,12);/q;+1/p-1
InChIKeyAMKPYVBQLZMLRA-UHFFFAOYSA-M
XLogP-1.51
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.60
LogP ≤ 5-1.51
H-Bond Donors ≤ 50
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': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

sodium;4-chloro-3-nitrobenzenesulfinic acid;hydride
CID 173077568
sodium 3-chloro-4-methyl-5-nitrobenzenesulfinate
CID 165455370
sodium;hydride;phenyl 4-chloro-3-nitrobenzenesulfinate
CID 174703416
sodium 3-nitro-4-phenoxybenzenesulfinate
CID 24941763
sodium 5-chloro-2-methyl-4-nitrobenzenesulfinate
CID 165450357
N-[(4-chloro-3-nitrophenyl)methyl]-2-ethylsulfinylethanamine
CID 115627146
sodium 3,4-dimethyl-5-nitrobenzenesulfinate
CID 114287125
(4-chloro-3-nitrophenyl)-trifluoroboranuide
CID 56845226
2-chloro-5-nitrobenzenesulfinate
CID 5228765
potassium 4-chloro-3-nitrobenzenesulfonic acid
CID 54600427
zinc bis(4-nitrobenzenesulfinate)
CID 6098243
1-chloro-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-nitrobenzene
CID 125465323

Frequently Asked Questions

What is the IUPAC name of sodium 4-chloro-3-nitrobenzenesulfinate?
The IUPAC name of sodium 4-chloro-3-nitrobenzenesulfinate (CID 5169128) is sodium 4-chloro-3-nitrobenzenesulfinate.
What is the SMILES notation for sodium 4-chloro-3-nitrobenzenesulfinate?
The canonical SMILES for sodium 4-chloro-3-nitrobenzenesulfinate is O=[N+]([O-])c1cc(S(=O)[O-])ccc1Cl.[Na+].
What is the InChIKey of sodium 4-chloro-3-nitrobenzenesulfinate?
The InChIKey is AMKPYVBQLZMLRA-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4ClNO4S.Na/c7-5-2-1-4(13(11)12)3-6(5)8(9)10;/h1-3H,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 4-chloro-3-nitrobenzenesulfinate?
sodium 4-chloro-3-nitrobenzenesulfinate has a molecular weight of 243.60 g/mol, XLogP of -1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-chloro-3-nitrobenzenesulfinate is sourced from PubChem (CID 5169128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).