sodium 2-methyl-4-nitrobenzenesulfonate

C7H6NNaO5S — CID 517339

IUPACsodium 2-methyl-4-nitrobenzenesulfonate
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H7NO5S.Na/c1-5-4-6(8(9)10)2-3-7(5)14(11,12)13;/h2-4H,1H3,(H,11,12,13);/q;+1/p-1
InChIKeyCFPQAKXLVBEBCZ-UHFFFAOYSA-M
MW239.18 g/mol
LogP-2.19
Rot. Bonds2

About sodium 2-methyl-4-nitrobenzenesulfonate

sodium 2-methyl-4-nitrobenzenesulfonate (PubChem CID 517339) has the molecular formula C7H6NNaO5S and a molecular weight of 239.18 g/mol. Its IUPAC name is sodium 2-methyl-4-nitrobenzenesulfonate.

Molecular Properties

Compound Namesodium 2-methyl-4-nitrobenzenesulfonate
PubChem CID517339
Molecular FormulaC7H6NNaO5S
Molecular Weight239.18 g/mol
Exact Mass238.99
IUPAC Namesodium 2-methyl-4-nitrobenzenesulfonate
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H7NO5S.Na/c1-5-4-6(8(9)10)2-3-7(5)14(11,12)13;/h2-4H,1H3,(H,11,12,13);/q;+1/p-1
InChIKeyCFPQAKXLVBEBCZ-UHFFFAOYSA-M
XLogP-2.19
TPSA100.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.18
LogP ≤ 5-2.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

azanium 2-methyl-4-nitrobenzenesulfonate
CID 163648407
2-methyl-4-nitrobenzenesulfonic acid;hydrochloride
CID 88842241
N,2-dimethyl-4-nitrobenzenesulfonamide
CID 37477651
methyl 2-methyl-4-nitrobenzenesulfonate
CID 163476043
N,N,2-trimethyl-4-nitrobenzenesulfonamide
CID 37477641
sodium;2-amino-5-nitrobenzenesulfonate;azane
CID 173065886
sodium 2-methyl-5-nitrobenzenesulfonic acid
CID 23718308
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
N-(1-amino-2-methylpropan-2-yl)-2-methyl-4-nitrobenzenesulfonamide
CID 63194182
2,2-dimethyl-N-(2-methyl-4-nitrophenyl)sulfonylpropanamide
CID 47295985
2-methyl-N-[2-(methylamino)ethyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 119973287
2-methyl-5-nitroaniline sulfate
CID 20841862

Frequently Asked Questions

What is the IUPAC name of sodium 2-methyl-4-nitrobenzenesulfonate?
The IUPAC name of sodium 2-methyl-4-nitrobenzenesulfonate (CID 517339) is sodium 2-methyl-4-nitrobenzenesulfonate.
What is the SMILES notation for sodium 2-methyl-4-nitrobenzenesulfonate?
The canonical SMILES for sodium 2-methyl-4-nitrobenzenesulfonate is Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-methyl-4-nitrobenzenesulfonate?
The InChIKey is CFPQAKXLVBEBCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7NO5S.Na/c1-5-4-6(8(9)10)2-3-7(5)14(11,12)13;/h2-4H,1H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 2-methyl-4-nitrobenzenesulfonate?
sodium 2-methyl-4-nitrobenzenesulfonate has a molecular weight of 239.18 g/mol, XLogP of -2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methyl-4-nitrobenzenesulfonate is sourced from PubChem (CID 517339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).