sodium 3,6-dimethyl-2-nitrobenzenesulfinate

C8H8NNaO4S — CID 165453903

IUPACsodium 3,6-dimethyl-2-nitrobenzenesulfinate
SMILESCc1ccc(C)c(S(=O)[O-])c1[N+](=O)[O-].[Na+]
InChIInChI=1S/C8H9NO4S.Na/c1-5-3-4-6(2)8(14(12)13)7(5)9(10)11;/h3-4H,1-2H3,(H,12,13);/q;+1/p-1
InChIKeyLMBPBSAXXXEGNJ-UHFFFAOYSA-M
MW237.21 g/mol
LogP-1.55
Rot. Bonds2

About sodium 3,6-dimethyl-2-nitrobenzenesulfinate

sodium 3,6-dimethyl-2-nitrobenzenesulfinate (PubChem CID 165453903) has the molecular formula C8H8NNaO4S and a molecular weight of 237.21 g/mol. Its IUPAC name is sodium 3,6-dimethyl-2-nitrobenzenesulfinate.

Molecular Properties

Compound Namesodium 3,6-dimethyl-2-nitrobenzenesulfinate
PubChem CID165453903
Molecular FormulaC8H8NNaO4S
Molecular Weight237.21 g/mol
Exact Mass237.01
IUPAC Namesodium 3,6-dimethyl-2-nitrobenzenesulfinate
SMILESCc1ccc(C)c(S(=O)[O-])c1[N+](=O)[O-].[Na+]
InChIInChI=1S/C8H9NO4S.Na/c1-5-3-4-6(2)8(14(12)13)7(5)9(10)11;/h3-4H,1-2H3,(H,12,13);/q;+1/p-1
InChIKeyLMBPBSAXXXEGNJ-UHFFFAOYSA-M
XLogP-1.55
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 5-1.55
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

1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
1-chloro-2,4-dimethyl-3-nitrobenzene
CID 20508440
4-methyl-3-nitrobenzene-1,2-diamine
CID 3639343
sodium 3,4-dimethyl-5-nitrobenzenesulfinate
CID 114287125
1,4-dimethyl-2-nitrobenzene
CID 20849377
(1S)-6-methyl-7-nitro-2,3-dihydro-1H-inden-1-amine
CID 130969806
2-chloro-1-fluoro-4-methyl-3-nitrobenzene
CID 130807356
sodium 2,5-dimethylbenzenesulfinate
CID 3310489
6-methyl-5-nitro-2H-isoquinolin-1-one
CID 52987928
6-methyl-5-nitro-1,2,3,4-tetrahydronaphthalene
CID 12835978
6-methyl-5-nitroquinoxaline
CID 55271660
1-(chloromethyl)-2,4-dimethyl-3-nitrobenzene
CID 13265345

Frequently Asked Questions

What is the IUPAC name of sodium 3,6-dimethyl-2-nitrobenzenesulfinate?
The IUPAC name of sodium 3,6-dimethyl-2-nitrobenzenesulfinate (CID 165453903) is sodium 3,6-dimethyl-2-nitrobenzenesulfinate.
What is the SMILES notation for sodium 3,6-dimethyl-2-nitrobenzenesulfinate?
The canonical SMILES for sodium 3,6-dimethyl-2-nitrobenzenesulfinate is Cc1ccc(C)c(S(=O)[O-])c1[N+](=O)[O-].[Na+].
What is the InChIKey of sodium 3,6-dimethyl-2-nitrobenzenesulfinate?
The InChIKey is LMBPBSAXXXEGNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9NO4S.Na/c1-5-3-4-6(2)8(14(12)13)7(5)9(10)11;/h3-4H,1-2H3,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 3,6-dimethyl-2-nitrobenzenesulfinate?
sodium 3,6-dimethyl-2-nitrobenzenesulfinate has a molecular weight of 237.21 g/mol, XLogP of -1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,6-dimethyl-2-nitrobenzenesulfinate is sourced from PubChem (CID 165453903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).