sodium 5-chloro-2-methyl-4-nitrobenzenesulfinate

C7H5ClNNaO4S — CID 165450357

IUPACsodium 5-chloro-2-methyl-4-nitrobenzenesulfinate
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1S(=O)[O-].[Na+]
InChIInChI=1S/C7H6ClNO4S.Na/c1-4-2-6(9(10)11)5(8)3-7(4)14(12)13;/h2-3H,1H3,(H,12,13);/q;+1/p-1
InChIKeyIGQRVTAMDOMPQJ-UHFFFAOYSA-M
MW257.63 g/mol
LogP-1.20
Rot. Bonds2

About sodium 5-chloro-2-methyl-4-nitrobenzenesulfinate

sodium 5-chloro-2-methyl-4-nitrobenzenesulfinate (PubChem CID 165450357) has the molecular formula C7H5ClNNaO4S and a molecular weight of 257.63 g/mol. Its IUPAC name is sodium 5-chloro-2-methyl-4-nitrobenzenesulfinate.

Molecular Properties

Compound Namesodium 5-chloro-2-methyl-4-nitrobenzenesulfinate
PubChem CID165450357
Molecular FormulaC7H5ClNNaO4S
Molecular Weight257.63 g/mol
Exact Mass256.95
IUPAC Namesodium 5-chloro-2-methyl-4-nitrobenzenesulfinate
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1S(=O)[O-].[Na+]
InChIInChI=1S/C7H6ClNO4S.Na/c1-4-2-6(9(10)11)5(8)3-7(4)14(12)13;/h2-3H,1H3,(H,12,13);/q;+1/p-1
InChIKeyIGQRVTAMDOMPQJ-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

1-chloro-4-methyl-5-[methyl(sulfinato)amino]-2-nitrobenzene
CID 56992305
sodium 4-chloro-3-nitrobenzenesulfinate
CID 5169128
sodium 3-chloro-4-methyl-5-nitrobenzenesulfinate
CID 165455370
sodium 2-fluoro-4-methyl-5-nitrobenzenesulfinate
CID 165455247
5-chloro-2-methyl-4-nitrobenzoyl chloride
CID 130894984
1-chloro-4-methyl-2-nitro-5-(trifluoromethyl)benzene
CID 91757389
sodium 3,4-dimethyl-5-nitrobenzenesulfinate
CID 114287125
1-chloro-5-(difluoromethoxy)-4-methyl-2-nitrobenzene
CID 118850656
1-chloro-4-methyl-2-nitro-5-(sulfamoylamino)benzene
CID 104668379
N-(5-chloro-2-methyl-4-nitrophenyl)cyclooctanamine
CID 115555651
2-(5-chloro-2-methyl-4-nitrophenyl)ethanethioamide
CID 90322222
4-chloro-1,2,3-trimethyl-5-nitrobenzene
CID 162041077

Frequently Asked Questions

What is the IUPAC name of sodium 5-chloro-2-methyl-4-nitrobenzenesulfinate?
The IUPAC name of sodium 5-chloro-2-methyl-4-nitrobenzenesulfinate (CID 165450357) is sodium 5-chloro-2-methyl-4-nitrobenzenesulfinate.
What is the SMILES notation for sodium 5-chloro-2-methyl-4-nitrobenzenesulfinate?
The canonical SMILES for sodium 5-chloro-2-methyl-4-nitrobenzenesulfinate is Cc1cc([N+](=O)[O-])c(Cl)cc1S(=O)[O-].[Na+].
What is the InChIKey of sodium 5-chloro-2-methyl-4-nitrobenzenesulfinate?
The InChIKey is IGQRVTAMDOMPQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6ClNO4S.Na/c1-4-2-6(9(10)11)5(8)3-7(4)14(12)13;/h2-3H,1H3,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 5-chloro-2-methyl-4-nitrobenzenesulfinate?
sodium 5-chloro-2-methyl-4-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 5-chloro-2-methyl-4-nitrobenzenesulfinate is sourced from PubChem (CID 165450357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).