4-amino-2-nitro-3-pentylbenzenesulfonic acid

C11H16N2O5S — CID 87789893

IUPAC4-amino-2-nitro-3-pentylbenzenesulfonic acid
SMILESCCCCCc1c(N)ccc(S(=O)(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O5S/c1-2-3-4-5-8-9(12)6-7-10(19(16,17)18)11(8)13(14)15/h6-7H,2-5,12H2,1H3,(H,16,17,18)
InChIKeyYJYCFINUXABCRG-UHFFFAOYSA-N
MW288.32 g/mol
LogP2.16
Rot. Bonds6

About 4-amino-2-nitro-3-pentylbenzenesulfonic acid

4-amino-2-nitro-3-pentylbenzenesulfonic acid (PubChem CID 87789893) has the molecular formula C11H16N2O5S and a molecular weight of 288.32 g/mol. Its IUPAC name is 4-amino-2-nitro-3-pentylbenzenesulfonic acid.

Molecular Properties

Compound Name4-amino-2-nitro-3-pentylbenzenesulfonic acid
PubChem CID87789893
Molecular FormulaC11H16N2O5S
Molecular Weight288.32 g/mol
Exact Mass288.08
IUPAC Name4-amino-2-nitro-3-pentylbenzenesulfonic acid
SMILESCCCCCc1c(N)ccc(S(=O)(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O5S/c1-2-3-4-5-8-9(12)6-7-10(19(16,17)18)11(8)13(14)15/h6-7H,2-5,12H2,1H3,(H,16,17,18)
InChIKeyYJYCFINUXABCRG-UHFFFAOYSA-N
XLogP2.16
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

4-amino-2,3-dinitrobenzenesulfonic acid
CID 54502813
3-(3,6-diamino-2-nitrophenyl)propan-1-ol
CID 19909189
sodium 2,3-di(nonyl)-4-sulfophenolate
CID 170846726
3-amino-2-nitrobenzenesulfonic acid
CID 22146051
2,3-dihexylbenzene-1,4-diamine
CID 18324632
4-nonyl-2,3-dioctylbenzenesulfonic acid
CID 18411323
4-dodecyl-3,5-dinitrobenzenesulfonic acid
CID 58734835
azane;3,4-dimethyl-2-nonylbenzenesulfonic acid
CID 173344660
3,4-dioctylbenzene-1,2-disulfonic acid
CID 18944593
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
2,3-dinitrobenzenesulfonic acid;N-methyloctadecan-1-amine
CID 173317273
3-methyl-2-tetracosylbenzenesulfonic acid
CID 139807839

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-nitro-3-pentylbenzenesulfonic acid?
The IUPAC name of 4-amino-2-nitro-3-pentylbenzenesulfonic acid (CID 87789893) is 4-amino-2-nitro-3-pentylbenzenesulfonic acid.
What is the SMILES notation for 4-amino-2-nitro-3-pentylbenzenesulfonic acid?
The canonical SMILES for 4-amino-2-nitro-3-pentylbenzenesulfonic acid is CCCCCc1c(N)ccc(S(=O)(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 4-amino-2-nitro-3-pentylbenzenesulfonic acid?
The InChIKey is YJYCFINUXABCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-2-3-4-5-8-9(12)6-7-10(19(16,17)18)11(8)13(14)15/h6-7H,2-5,12H2,1H3,(H,16,17,18).
What are the key properties of 4-amino-2-nitro-3-pentylbenzenesulfonic acid?
4-amino-2-nitro-3-pentylbenzenesulfonic acid has a molecular weight of 288.32 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-nitro-3-pentylbenzenesulfonic acid is sourced from PubChem (CID 87789893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).