4-dodecyl-3,5-dinitrobenzenesulfonic acid

C18H28N2O7S — CID 58734835

IUPAC4-dodecyl-3,5-dinitrobenzenesulfonic acid
SMILESCCCCCCCCCCCCc1c([N+](=O)[O-])cc(S(=O)(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H28N2O7S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(19(21)22)13-15(28(25,26)27)14-18(16)20(23)24/h13-14H,2-12H2,1H3,(H,25,26,27)
InChIKeyAUXJJSVTSWYJKA-UHFFFAOYSA-N
MW416.50 g/mol
LogP5.21
Rot. Bonds14

About 4-dodecyl-3,5-dinitrobenzenesulfonic acid

4-dodecyl-3,5-dinitrobenzenesulfonic acid (PubChem CID 58734835) has the molecular formula C18H28N2O7S and a molecular weight of 416.50 g/mol. Its IUPAC name is 4-dodecyl-3,5-dinitrobenzenesulfonic acid.

Molecular Properties

Compound Name4-dodecyl-3,5-dinitrobenzenesulfonic acid
PubChem CID58734835
Molecular FormulaC18H28N2O7S
Molecular Weight416.50 g/mol
Exact Mass416.16
IUPAC Name4-dodecyl-3,5-dinitrobenzenesulfonic acid
SMILESCCCCCCCCCCCCc1c([N+](=O)[O-])cc(S(=O)(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H28N2O7S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(19(21)22)13-15(28(25,26)27)14-18(16)20(23)24/h13-14H,2-12H2,1H3,(H,25,26,27)
InChIKeyAUXJJSVTSWYJKA-UHFFFAOYSA-N
XLogP5.21
TPSA140.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3,5-dichloro-4-dodecylbenzenesulfonic acid
CID 87360168
3,5-dichloro-4-octylbenzenesulfonic acid
CID 87360895
3-nitro-4-(nonadecylamino)benzenesulfonic acid
CID 86063844
4-hexadecoxy-3-nitrobenzenesulfonic acid
CID 4137695
4-butyl-3,5-dinitrophenol
CID 101292294
7,8-diheptylnaphthalene-2-sulfonic acid
CID 101319465
CID 131880892
CID 131880892
3,5-dinitro-4-(2-phenylethyl)benzenesulfonic acid
CID 175193188
3,4-di(nonyl)naphthalene-1,6-disulfonic acid
CID 174830226
5-chloro-4-hexyl-2-nitrobenzenesulfonic acid
CID 21388737
8-decylnaphthalene-2-sulfonic acid
CID 101315066
5,6-di(undecyl)naphthalene-2-sulfonic acid
CID 101319581

Frequently Asked Questions

What is the IUPAC name of 4-dodecyl-3,5-dinitrobenzenesulfonic acid?
The IUPAC name of 4-dodecyl-3,5-dinitrobenzenesulfonic acid (CID 58734835) is 4-dodecyl-3,5-dinitrobenzenesulfonic acid.
What is the SMILES notation for 4-dodecyl-3,5-dinitrobenzenesulfonic acid?
The canonical SMILES for 4-dodecyl-3,5-dinitrobenzenesulfonic acid is CCCCCCCCCCCCc1c([N+](=O)[O-])cc(S(=O)(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-dodecyl-3,5-dinitrobenzenesulfonic acid?
The InChIKey is AUXJJSVTSWYJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O7S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(19(21)22)13-15(28(25,26)27)14-18(16)20(23)24/h13-14H,2-12H2,1H3,(H,25,26,27).
What are the key properties of 4-dodecyl-3,5-dinitrobenzenesulfonic acid?
4-dodecyl-3,5-dinitrobenzenesulfonic acid has a molecular weight of 416.50 g/mol, XLogP of 5.21, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecyl-3,5-dinitrobenzenesulfonic acid is sourced from PubChem (CID 58734835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).