(4-amino-3-nitrophenyl)methanesulfonic acid

C7H8N2O5S — CID 24827729

IUPAC(4-amino-3-nitrophenyl)methanesulfonic acid
SMILESNc1ccc(CS(=O)(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C7H8N2O5S/c8-6-2-1-5(4-15(12,13)14)3-7(6)9(10)11/h1-3H,4,8H2,(H,12,13,14)
InChIKeyQTIRQMPQIFAESZ-UHFFFAOYSA-N
MW232.22 g/mol
LogP0.56
Rot. Bonds3

About (4-amino-3-nitrophenyl)methanesulfonic acid

(4-amino-3-nitrophenyl)methanesulfonic acid (PubChem CID 24827729) has the molecular formula C7H8N2O5S and a molecular weight of 232.22 g/mol. Its IUPAC name is (4-amino-3-nitrophenyl)methanesulfonic acid.

Molecular Properties

Compound Name(4-amino-3-nitrophenyl)methanesulfonic acid
PubChem CID24827729
Molecular FormulaC7H8N2O5S
Molecular Weight232.22 g/mol
Exact Mass232.02
IUPAC Name(4-amino-3-nitrophenyl)methanesulfonic acid
SMILESNc1ccc(CS(=O)(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C7H8N2O5S/c8-6-2-1-5(4-15(12,13)14)3-7(6)9(10)11/h1-3H,4,8H2,(H,12,13,14)
InChIKeyQTIRQMPQIFAESZ-UHFFFAOYSA-N
XLogP0.56
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.22
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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

(3,4-diaminophenyl)methanesulfonic acid
CID 24827614
(4-amino-3-nitrophenyl)methanethiol
CID 21319287
2,4-dinitroaniline;sulfuric acid
CID 174852217
2-(4-amino-3-nitrophenyl)acetic acid;hydrochloride
CID 68704387
(3-methoxy-4-nitrophenyl)methanesulfonic acid
CID 139537525
(3-nitrophenyl)methanesulfonic acid;hydrochloride
CID 174623089
2-[(4-amino-3-nitrophenyl)methylsulfanyl]ethanol
CID 62188441
methyl 2-(4-amino-3-nitrophenyl)acetate
CID 54002717
ethyl 2-(4-amino-3-nitrophenyl)acetate
CID 23450314
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
4-(chloromethylsulfonyl)-2-nitroaniline
CID 13193530
4-(azepan-1-ylmethyl)-2-nitroaniline
CID 62184254

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-nitrophenyl)methanesulfonic acid?
The IUPAC name of (4-amino-3-nitrophenyl)methanesulfonic acid (CID 24827729) is (4-amino-3-nitrophenyl)methanesulfonic acid.
What is the SMILES notation for (4-amino-3-nitrophenyl)methanesulfonic acid?
The canonical SMILES for (4-amino-3-nitrophenyl)methanesulfonic acid is Nc1ccc(CS(=O)(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of (4-amino-3-nitrophenyl)methanesulfonic acid?
The InChIKey is QTIRQMPQIFAESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O5S/c8-6-2-1-5(4-15(12,13)14)3-7(6)9(10)11/h1-3H,4,8H2,(H,12,13,14).
What are the key properties of (4-amino-3-nitrophenyl)methanesulfonic acid?
(4-amino-3-nitrophenyl)methanesulfonic acid has a molecular weight of 232.22 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-nitrophenyl)methanesulfonic acid is sourced from PubChem (CID 24827729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).