3,5-dinitro-4-(2-phenylethyl)benzenesulfonic acid

C14H12N2O7S — CID 175193188

IUPAC3,5-dinitro-4-(2-phenylethyl)benzenesulfonic acid
SMILESO=[N+]([O-])c1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1CCc1ccccc1
InChIInChI=1S/C14H12N2O7S/c17-15(18)13-8-11(24(21,22)23)9-14(16(19)20)12(13)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,21,22,23)
InChIKeyCQBCTXMKCSEAGY-UHFFFAOYSA-N
MW352.32 g/mol
LogP2.53
Rot. Bonds6

About 3,5-dinitro-4-(2-phenylethyl)benzenesulfonic acid

3,5-dinitro-4-(2-phenylethyl)benzenesulfonic acid (PubChem CID 175193188) has the molecular formula C14H12N2O7S and a molecular weight of 352.32 g/mol. Its IUPAC name is 3,5-dinitro-4-(2-phenylethyl)benzenesulfonic acid.

Molecular Properties

Compound Name3,5-dinitro-4-(2-phenylethyl)benzenesulfonic acid
PubChem CID175193188
Molecular FormulaC14H12N2O7S
Molecular Weight352.32 g/mol
Exact Mass352.04
IUPAC Name3,5-dinitro-4-(2-phenylethyl)benzenesulfonic acid
SMILESO=[N+]([O-])c1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1CCc1ccccc1
InChIInChI=1S/C14H12N2O7S/c17-15(18)13-8-11(24(21,22)23)9-14(16(19)20)12(13)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,21,22,23)
InChIKeyCQBCTXMKCSEAGY-UHFFFAOYSA-N
XLogP2.53
TPSA140.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
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

4-dodecyl-3,5-dinitrobenzenesulfonic acid
CID 58734835
3,4-dinitrobenzenesulfonic acid
CID 21271067
4-amino-3,5-dinitrobenzenesulfonic acid
CID 3562834
potassium 4-chloro-3,5-dinitrobenzenesulfonic acid
CID 54600157
CID 131880892
CID 131880892
4-bromo-1-nitro-2-(2-phenylethyl)benzene
CID 58425619
potassium 4-chloro-3-nitrobenzenesulfonic acid
CID 54600427
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
4-(1-nitro-2-phenylethyl)benzenesulfonic acid
CID 139794746
disodium;2-(2-phenylethyl)naphthalene-1,3-disulfonic acid
CID 133065597
lithium;hydride;8-hydroxy-5,7-dinitronaphthalene-2-sulfonic acid
CID 173446048
2-formyl-6-nitro-4-sulfobenzoic acid
CID 56633697

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-4-(2-phenylethyl)benzenesulfonic acid?
The IUPAC name of 3,5-dinitro-4-(2-phenylethyl)benzenesulfonic acid (CID 175193188) is 3,5-dinitro-4-(2-phenylethyl)benzenesulfonic acid.
What is the SMILES notation for 3,5-dinitro-4-(2-phenylethyl)benzenesulfonic acid?
The canonical SMILES for 3,5-dinitro-4-(2-phenylethyl)benzenesulfonic acid is O=[N+]([O-])c1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1CCc1ccccc1.
What is the InChIKey of 3,5-dinitro-4-(2-phenylethyl)benzenesulfonic acid?
The InChIKey is CQBCTXMKCSEAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O7S/c17-15(18)13-8-11(24(21,22)23)9-14(16(19)20)12(13)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,21,22,23).
What are the key properties of 3,5-dinitro-4-(2-phenylethyl)benzenesulfonic acid?
3,5-dinitro-4-(2-phenylethyl)benzenesulfonic acid has a molecular weight of 352.32 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-4-(2-phenylethyl)benzenesulfonic acid is sourced from PubChem (CID 175193188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).