4-[(2,4-dinitrophenyl)methyl]benzenesulfonic acid

C13H10N2O7S — CID 23207592

IUPAC4-[(2,4-dinitrophenyl)methyl]benzenesulfonic acid
SMILESO=[N+]([O-])c1ccc(Cc2ccc(S(=O)(=O)O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10N2O7S/c16-14(17)11-4-3-10(13(8-11)15(18)19)7-9-1-5-12(6-2-9)23(20,21)22/h1-6,8H,7H2,(H,20,21,22)
InChIKeyMBDUYGCPAYBMKT-UHFFFAOYSA-N
MW338.30 g/mol
LogP2.34
Rot. Bonds5

About 4-[(2,4-dinitrophenyl)methyl]benzenesulfonic acid

4-[(2,4-dinitrophenyl)methyl]benzenesulfonic acid (PubChem CID 23207592) has the molecular formula C13H10N2O7S and a molecular weight of 338.30 g/mol. Its IUPAC name is 4-[(2,4-dinitrophenyl)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(2,4-dinitrophenyl)methyl]benzenesulfonic acid
PubChem CID23207592
Molecular FormulaC13H10N2O7S
Molecular Weight338.30 g/mol
Exact Mass338.02
IUPAC Name4-[(2,4-dinitrophenyl)methyl]benzenesulfonic acid
SMILESO=[N+]([O-])c1ccc(Cc2ccc(S(=O)(=O)O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10N2O7S/c16-14(17)11-4-3-10(13(8-11)15(18)19)7-9-1-5-12(6-2-9)23(20,21)22/h1-6,8H,7H2,(H,20,21,22)
InChIKeyMBDUYGCPAYBMKT-UHFFFAOYSA-N
XLogP2.34
TPSA140.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 52.34
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-nitrobenzenesulfonic acid
CID 160847002
(2,4-dinitrophenyl)methanesulfonyl chloride
CID 18411991
benzenesulfonic acid;2-(4-nitrophenyl)acetic acid
CID 174453444
2-[4-nitro-2-(2-sulfoethyl)phenyl]ethanesulfonic acid
CID 87256026
3-[3-[4-[(2,4-dinitrophenyl)methyl]phenoxy]-2-oxopropyl]benzoic acid
CID 58156902
3-nitro-4-[(3-nitrophenyl)methyl]benzoic acid
CID 88838656
1-(2-fluoroethyl)-2,4-dinitrobenzene
CID 14809005
2,4-dinitroaniline;sulfuric acid
CID 174852217
2-(2,4-dinitrophenyl)acetonitrile
CID 5129344
4-(2,4-dinitrophenyl)butan-2-one
CID 66223072
5-(2,4-dinitrophenyl)pentan-1-ol
CID 86720802
3-nitrobenzenesulfonic acid
CID 7387

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dinitrophenyl)methyl]benzenesulfonic acid?
The IUPAC name of 4-[(2,4-dinitrophenyl)methyl]benzenesulfonic acid (CID 23207592) is 4-[(2,4-dinitrophenyl)methyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(2,4-dinitrophenyl)methyl]benzenesulfonic acid?
The canonical SMILES for 4-[(2,4-dinitrophenyl)methyl]benzenesulfonic acid is O=[N+]([O-])c1ccc(Cc2ccc(S(=O)(=O)O)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(2,4-dinitrophenyl)methyl]benzenesulfonic acid?
The InChIKey is MBDUYGCPAYBMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O7S/c16-14(17)11-4-3-10(13(8-11)15(18)19)7-9-1-5-12(6-2-9)23(20,21)22/h1-6,8H,7H2,(H,20,21,22).
What are the key properties of 4-[(2,4-dinitrophenyl)methyl]benzenesulfonic acid?
4-[(2,4-dinitrophenyl)methyl]benzenesulfonic acid has a molecular weight of 338.30 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dinitrophenyl)methyl]benzenesulfonic acid is sourced from PubChem (CID 23207592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).