2-nitrobenzenesulfonic acid;2,4,6-trimethylbenzenesulfonic acid

C15H17NO8S2 — CID 158942714

IUPAC2-nitrobenzenesulfonic acid;2,4,6-trimethylbenzenesulfonic acid
SMILESCc1cc(C)c(S(=O)(=O)O)c(C)c1.O=[N+]([O-])c1ccccc1S(=O)(=O)O
InChIInChI=1S/C9H12O3S.C6H5NO5S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;8-7(9)5-3-1-2-4-6(5)13(10,11)12/h4-5H,1-3H3,(H,10,11,12);1-4H,(H,10,11,12)
InChIKeyJKLISSUXSSSJIG-UHFFFAOYSA-N
MW403.43 g/mol
LogP2.70
Rot. Bonds3

About 2-nitrobenzenesulfonic acid;2,4,6-trimethylbenzenesulfonic acid

2-nitrobenzenesulfonic acid;2,4,6-trimethylbenzenesulfonic acid (PubChem CID 158942714) has the molecular formula C15H17NO8S2 and a molecular weight of 403.43 g/mol. Its IUPAC name is 2-nitrobenzenesulfonic acid;2,4,6-trimethylbenzenesulfonic acid.

Molecular Properties

Compound Name2-nitrobenzenesulfonic acid;2,4,6-trimethylbenzenesulfonic acid
PubChem CID158942714
Molecular FormulaC15H17NO8S2
Molecular Weight403.43 g/mol
Exact Mass403.04
IUPAC Name2-nitrobenzenesulfonic acid;2,4,6-trimethylbenzenesulfonic acid
SMILESCc1cc(C)c(S(=O)(=O)O)c(C)c1.O=[N+]([O-])c1ccccc1S(=O)(=O)O
InChIInChI=1S/C9H12O3S.C6H5NO5S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;8-7(9)5-3-1-2-4-6(5)13(10,11)12/h4-5H,1-3H3,(H,10,11,12);1-4H,(H,10,11,12)
InChIKeyJKLISSUXSSSJIG-UHFFFAOYSA-N
XLogP2.70
TPSA151.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methyl-6-nitrobenzenesulfonic acid;hydrochloride
CID 88828256
N-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 779865
N-(2,6-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 3266243
4-methyl-2-[(2-nitrophenyl)methyl]benzenesulfonic acid
CID 19386590
1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
CID 54533031
N-[(3,5-dimethyl-2-pyridinyl)methyl]-2-nitrobenzenesulfonamide
CID 67272193
N-(2-methylphenyl)-2-nitrobenzenesulfonamide
CID 786523
ethane;1-methylsulfonyl-2-nitrobenzene
CID 143845795
1-nitrotriazole;2,4,6-trimethylbenzenesulfonic acid
CID 88503223
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
1,2-dinitrobenzene;3-(2-phenylethenyl)benzene-1,2-disulfonic acid
CID 174306447
2-nitronaphthalene-1,5-disulfonic acid
CID 20525555

Frequently Asked Questions

What is the IUPAC name of 2-nitrobenzenesulfonic acid;2,4,6-trimethylbenzenesulfonic acid?
The IUPAC name of 2-nitrobenzenesulfonic acid;2,4,6-trimethylbenzenesulfonic acid (CID 158942714) is 2-nitrobenzenesulfonic acid;2,4,6-trimethylbenzenesulfonic acid.
What is the SMILES notation for 2-nitrobenzenesulfonic acid;2,4,6-trimethylbenzenesulfonic acid?
The canonical SMILES for 2-nitrobenzenesulfonic acid;2,4,6-trimethylbenzenesulfonic acid is Cc1cc(C)c(S(=O)(=O)O)c(C)c1.O=[N+]([O-])c1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-nitrobenzenesulfonic acid;2,4,6-trimethylbenzenesulfonic acid?
The InChIKey is JKLISSUXSSSJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S.C6H5NO5S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;8-7(9)5-3-1-2-4-6(5)13(10,11)12/h4-5H,1-3H3,(H,10,11,12);1-4H,(H,10,11,12).
What are the key properties of 2-nitrobenzenesulfonic acid;2,4,6-trimethylbenzenesulfonic acid?
2-nitrobenzenesulfonic acid;2,4,6-trimethylbenzenesulfonic acid has a molecular weight of 403.43 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrobenzenesulfonic acid;2,4,6-trimethylbenzenesulfonic acid is sourced from PubChem (CID 158942714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).