2-[(2,3-dinitrophenyl)methyl]-4-methylbenzenesulfonic acid

C14H12N2O7S — CID 87145800

IUPAC2-[(2,3-dinitrophenyl)methyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(Cc2cccc([N+](=O)[O-])c2[N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O7S/c1-9-5-6-13(24(21,22)23)11(7-9)8-10-3-2-4-12(15(17)18)14(10)16(19)20/h2-7H,8H2,1H3,(H,21,22,23)
InChIKeyKQQWTUMPWDGWHZ-UHFFFAOYSA-N
MW352.32 g/mol
LogP2.65
Rot. Bonds5

About 2-[(2,3-dinitrophenyl)methyl]-4-methylbenzenesulfonic acid

2-[(2,3-dinitrophenyl)methyl]-4-methylbenzenesulfonic acid (PubChem CID 87145800) has the molecular formula C14H12N2O7S and a molecular weight of 352.32 g/mol. Its IUPAC name is 2-[(2,3-dinitrophenyl)methyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[(2,3-dinitrophenyl)methyl]-4-methylbenzenesulfonic acid
PubChem CID87145800
Molecular FormulaC14H12N2O7S
Molecular Weight352.32 g/mol
Exact Mass352.04
IUPAC Name2-[(2,3-dinitrophenyl)methyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(Cc2cccc([N+](=O)[O-])c2[N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O7S/c1-9-5-6-13(24(21,22)23)11(7-9)8-10-3-2-4-12(15(17)18)14(10)16(19)20/h2-7H,8H2,1H3,(H,21,22,23)
InChIKeyKQQWTUMPWDGWHZ-UHFFFAOYSA-N
XLogP2.65
TPSA140.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 52.65
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-methyl-2-[(2-nitrophenyl)methyl]benzenesulfonic acid
CID 19386590
4-methyl-2-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]benzenesulfonic acid
CID 54250419
4-methyl-2-[3-[3-[3-(5-methyl-2-sulfophenyl)propyl]phenyl]propyl]benzenesulfonic acid
CID 129185635
4-methyl-2-(2-phenylethyl)benzenesulfonic acid
CID 19769457
2-(fluoromethyl)-4-methylbenzenesulfonic acid
CID 87154688
4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid
CID 175863440
2,3-dinitrobenzenesulfonic acid;N-methyloctadecan-1-amine
CID 173317273
(2,3-dinitrophenyl)methanesulfonamide
CID 90109286
2-[2-(N-ethyl-4-nitroanilino)ethyl]-4-methylbenzenesulfonic acid
CID 87484487
(2-nitrophenyl)methyl 2,4-dimethylbenzenesulfonate
CID 174527331
CID 173354294
CID 173354294
4-methyl-2-prop-2-ynylbenzenesulfonic acid
CID 87262958

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dinitrophenyl)methyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[(2,3-dinitrophenyl)methyl]-4-methylbenzenesulfonic acid (CID 87145800) is 2-[(2,3-dinitrophenyl)methyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[(2,3-dinitrophenyl)methyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[(2,3-dinitrophenyl)methyl]-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(Cc2cccc([N+](=O)[O-])c2[N+](=O)[O-])c1.
What is the InChIKey of 2-[(2,3-dinitrophenyl)methyl]-4-methylbenzenesulfonic acid?
The InChIKey is KQQWTUMPWDGWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O7S/c1-9-5-6-13(24(21,22)23)11(7-9)8-10-3-2-4-12(15(17)18)14(10)16(19)20/h2-7H,8H2,1H3,(H,21,22,23).
What are the key properties of 2-[(2,3-dinitrophenyl)methyl]-4-methylbenzenesulfonic acid?
2-[(2,3-dinitrophenyl)methyl]-4-methylbenzenesulfonic acid has a molecular weight of 352.32 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dinitrophenyl)methyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 87145800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).