2-methyl-6-nitrobenzenesulfonic acid;hydrochloride

C7H8ClNO5S — CID 88828256

IUPAC2-methyl-6-nitrobenzenesulfonic acid;hydrochloride
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)O.Cl
InChIInChI=1S/C7H7NO5S.ClH/c1-5-3-2-4-6(8(9)10)7(5)14(11,12)13;/h2-4H,1H3,(H,11,12,13);1H
InChIKeySURJKSYUAQEGMM-UHFFFAOYSA-N
MW253.66 g/mol
LogP1.57
Rot. Bonds2

About 2-methyl-6-nitrobenzenesulfonic acid;hydrochloride

2-methyl-6-nitrobenzenesulfonic acid;hydrochloride (PubChem CID 88828256) has the molecular formula C7H8ClNO5S and a molecular weight of 253.66 g/mol. Its IUPAC name is 2-methyl-6-nitrobenzenesulfonic acid;hydrochloride.

Molecular Properties

Compound Name2-methyl-6-nitrobenzenesulfonic acid;hydrochloride
PubChem CID88828256
Molecular FormulaC7H8ClNO5S
Molecular Weight253.66 g/mol
Exact Mass252.98
IUPAC Name2-methyl-6-nitrobenzenesulfonic acid;hydrochloride
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)O.Cl
InChIInChI=1S/C7H7NO5S.ClH/c1-5-3-2-4-6(8(9)10)7(5)14(11,12)13;/h2-4H,1H3,(H,11,12,13);1H
InChIKeySURJKSYUAQEGMM-UHFFFAOYSA-N
XLogP1.57
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.66
LogP ≤ 51.57
H-Bond Donors ≤ 51
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-6-nitrobenzenesulfonic acid;hydrochloride
CID 88827921
N,2-dimethyl-6-nitrobenzenesulfonamide
CID 43446418
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide
CID 103895100
2-(2-methyl-6-nitrophenyl)sulfonylethanesulfonamide
CID 113334102
N-diazo-2-methyl-6-nitrobenzenesulfonamide
CID 43452575
calcium;2,6-dimethylbenzenesulfonic acid;hydride
CID 174636725
2-methyl-6-nitro-N-pentylbenzenesulfonamide
CID 47034876
2-nitrobenzenesulfonic acid;2,4,6-trimethylbenzenesulfonic acid
CID 158942714
2-methyl-N-[(2S)-3-methylbutan-2-yl]-6-nitrobenzenesulfonamide
CID 51946487
N-(4-aminobutyl)-2-methyl-6-nitrobenzenesulfonamide
CID 60895053
N-(3-aminopropyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride
CID 119962275
N-(1-aminopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide
CID 119982875

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-nitrobenzenesulfonic acid;hydrochloride?
The IUPAC name of 2-methyl-6-nitrobenzenesulfonic acid;hydrochloride (CID 88828256) is 2-methyl-6-nitrobenzenesulfonic acid;hydrochloride.
What is the SMILES notation for 2-methyl-6-nitrobenzenesulfonic acid;hydrochloride?
The canonical SMILES for 2-methyl-6-nitrobenzenesulfonic acid;hydrochloride is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)O.Cl.
What is the InChIKey of 2-methyl-6-nitrobenzenesulfonic acid;hydrochloride?
The InChIKey is SURJKSYUAQEGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO5S.ClH/c1-5-3-2-4-6(8(9)10)7(5)14(11,12)13;/h2-4H,1H3,(H,11,12,13);1H.
What are the key properties of 2-methyl-6-nitrobenzenesulfonic acid;hydrochloride?
2-methyl-6-nitrobenzenesulfonic acid;hydrochloride has a molecular weight of 253.66 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-nitrobenzenesulfonic acid;hydrochloride is sourced from PubChem (CID 88828256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).