methanesulfonic acid;3-methyl-4-nitrobenzoic acid

C9H11NO7S — CID 159529273

IUPACmethanesulfonic acid;3-methyl-4-nitrobenzoic acid
SMILESCS(=O)(=O)O.Cc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H7NO4.CH4O3S/c1-5-4-6(8(10)11)2-3-7(5)9(12)13;1-5(2,3)4/h2-4H,1H3,(H,10,11);1H3,(H,2,3,4)
InChIKeyMCTZXZJNXDHVAS-UHFFFAOYSA-N
MW277.25 g/mol
LogP1.11
Rot. Bonds2

About methanesulfonic acid;3-methyl-4-nitrobenzoic acid

methanesulfonic acid;3-methyl-4-nitrobenzoic acid (PubChem CID 159529273) has the molecular formula C9H11NO7S and a molecular weight of 277.25 g/mol. Its IUPAC name is methanesulfonic acid;3-methyl-4-nitrobenzoic acid.

Molecular Properties

Compound Namemethanesulfonic acid;3-methyl-4-nitrobenzoic acid
PubChem CID159529273
Molecular FormulaC9H11NO7S
Molecular Weight277.25 g/mol
Exact Mass277.03
IUPAC Namemethanesulfonic acid;3-methyl-4-nitrobenzoic acid
SMILESCS(=O)(=O)O.Cc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H7NO4.CH4O3S/c1-5-4-6(8(10)11)2-3-7(5)9(12)13;1-5(2,3)4/h2-4H,1H3,(H,10,11);1H3,(H,2,3,4)
InChIKeyMCTZXZJNXDHVAS-UHFFFAOYSA-N
XLogP1.11
TPSA134.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 51.11
H-Bond Donors ≤ 52
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

N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-methyl-4-nitrobenzamide
CID 103895543
[4-(3-methyl-4-nitrobenzoyl)phenyl] methanesulfonate
CID 23131635
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
3-(4-methylanilino)-4-nitrobenzoic acid
CID 82784566
3-methyl-4-nitro-N'-(4-nitrobenzoyl)benzohydrazide
CID 3985310
3-(2-methylanilino)-4-nitrobenzoic acid
CID 82784154
N-(3-hydroxy-2-methylbutan-2-yl)-3-methyl-4-nitrobenzamide
CID 115884620
3-tert-butyl-4-nitrobenzoic acid
CID 131376694
4-chloro-3-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4506643
[(2S)-1-(methanesulfonamido)propan-2-yl] 3-methyl-4-nitrobenzoate
CID 96542030
N'-(4-bromobenzoyl)-3-methyl-4-nitrobenzohydrazide
CID 4811360
2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2404866

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;3-methyl-4-nitrobenzoic acid?
The IUPAC name of methanesulfonic acid;3-methyl-4-nitrobenzoic acid (CID 159529273) is methanesulfonic acid;3-methyl-4-nitrobenzoic acid.
What is the SMILES notation for methanesulfonic acid;3-methyl-4-nitrobenzoic acid?
The canonical SMILES for methanesulfonic acid;3-methyl-4-nitrobenzoic acid is CS(=O)(=O)O.Cc1cc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of methanesulfonic acid;3-methyl-4-nitrobenzoic acid?
The InChIKey is MCTZXZJNXDHVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4.CH4O3S/c1-5-4-6(8(10)11)2-3-7(5)9(12)13;1-5(2,3)4/h2-4H,1H3,(H,10,11);1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;3-methyl-4-nitrobenzoic acid?
methanesulfonic acid;3-methyl-4-nitrobenzoic acid has a molecular weight of 277.25 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;3-methyl-4-nitrobenzoic acid is sourced from PubChem (CID 159529273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).