sodium 3-chloro-4-methyl-5-nitrobenzenesulfinate

C7H5ClNNaO4S — CID 165455370

IUPACsodium 3-chloro-4-methyl-5-nitrobenzenesulfinate
SMILESCc1c(Cl)cc(S(=O)[O-])cc1[N+](=O)[O-].[Na+]
InChIInChI=1S/C7H6ClNO4S.Na/c1-4-6(8)2-5(14(12)13)3-7(4)9(10)11;/h2-3H,1H3,(H,12,13);/q;+1/p-1
InChIKeyPBJMGWLFBRGIDY-UHFFFAOYSA-M
MW257.63 g/mol
LogP-1.20
Rot. Bonds2

About sodium 3-chloro-4-methyl-5-nitrobenzenesulfinate

sodium 3-chloro-4-methyl-5-nitrobenzenesulfinate (PubChem CID 165455370) has the molecular formula C7H5ClNNaO4S and a molecular weight of 257.63 g/mol. Its IUPAC name is sodium 3-chloro-4-methyl-5-nitrobenzenesulfinate.

Molecular Properties

Compound Namesodium 3-chloro-4-methyl-5-nitrobenzenesulfinate
PubChem CID165455370
Molecular FormulaC7H5ClNNaO4S
Molecular Weight257.63 g/mol
Exact Mass256.95
IUPAC Namesodium 3-chloro-4-methyl-5-nitrobenzenesulfinate
SMILESCc1c(Cl)cc(S(=O)[O-])cc1[N+](=O)[O-].[Na+]
InChIInChI=1S/C7H6ClNO4S.Na/c1-4-6(8)2-5(14(12)13)3-7(4)9(10)11;/h2-3H,1H3,(H,12,13);/q;+1/p-1
InChIKeyPBJMGWLFBRGIDY-UHFFFAOYSA-M
XLogP-1.20
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.63
LogP ≤ 5-1.20
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 3,4-dimethyl-5-nitrobenzenesulfinate
CID 114287125
sodium 4-chloro-3-nitrobenzenesulfinate
CID 5169128
sodium 5-chloro-2-methyl-4-nitrobenzenesulfinate
CID 165450357
1-chloro-2-methyl-5-methylsulfanyl-3-nitrobenzene
CID 131010212
4-methyl-3,5-dinitrobenzenesulfinic acid;yttrium
CID 58860099
3-chloro-4-methyl-5-nitrobenzoic acid
CID 22107457
benzene-1,3,5-trisulfinate
CID 22598892
3-chloro-N,N,4-trimethyl-5-nitrobenzenesulfonamide
CID 8777803
4-chloro-2,3-dimethyl-6-nitrophenol
CID 23238949
sodium;4-chloro-3-nitrobenzenesulfinic acid;hydride
CID 173077568
2,4-dichloro-3-methyl-1,5-dinitrobenzene
CID 619578
3-chloro-4-methyl-5-nitrobenzenesulfonohydrazide
CID 43104461

Frequently Asked Questions

What is the IUPAC name of sodium 3-chloro-4-methyl-5-nitrobenzenesulfinate?
The IUPAC name of sodium 3-chloro-4-methyl-5-nitrobenzenesulfinate (CID 165455370) is sodium 3-chloro-4-methyl-5-nitrobenzenesulfinate.
What is the SMILES notation for sodium 3-chloro-4-methyl-5-nitrobenzenesulfinate?
The canonical SMILES for sodium 3-chloro-4-methyl-5-nitrobenzenesulfinate is Cc1c(Cl)cc(S(=O)[O-])cc1[N+](=O)[O-].[Na+].
What is the InChIKey of sodium 3-chloro-4-methyl-5-nitrobenzenesulfinate?
The InChIKey is PBJMGWLFBRGIDY-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6ClNO4S.Na/c1-4-6(8)2-5(14(12)13)3-7(4)9(10)11;/h2-3H,1H3,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 3-chloro-4-methyl-5-nitrobenzenesulfinate?
sodium 3-chloro-4-methyl-5-nitrobenzenesulfinate has a molecular weight of 257.63 g/mol, XLogP of -1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-chloro-4-methyl-5-nitrobenzenesulfinate is sourced from PubChem (CID 165455370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).