(2,4-dinitrophenyl) thiophene-2-sulfonate

C10H6N2O7S2 — CID 13159815

IUPAC(2,4-dinitrophenyl) thiophene-2-sulfonate
SMILESO=[N+]([O-])c1ccc(OS(=O)(=O)c2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H6N2O7S2/c13-11(14)7-3-4-9(8(6-7)12(15)16)19-21(17,18)10-2-1-5-20-10/h1-6H
InChIKeyYSKSBGKCLSIPRI-UHFFFAOYSA-N
MW330.30 g/mol
LogP2.33
Rot. Bonds5

About (2,4-dinitrophenyl) thiophene-2-sulfonate

(2,4-dinitrophenyl) thiophene-2-sulfonate (PubChem CID 13159815) has the molecular formula C10H6N2O7S2 and a molecular weight of 330.30 g/mol. Its IUPAC name is (2,4-dinitrophenyl) thiophene-2-sulfonate.

Molecular Properties

Compound Name(2,4-dinitrophenyl) thiophene-2-sulfonate
PubChem CID13159815
Molecular FormulaC10H6N2O7S2
Molecular Weight330.30 g/mol
Exact Mass329.96
IUPAC Name(2,4-dinitrophenyl) thiophene-2-sulfonate
SMILESO=[N+]([O-])c1ccc(OS(=O)(=O)c2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H6N2O7S2/c13-11(14)7-3-4-9(8(6-7)12(15)16)19-21(17,18)10-2-1-5-20-10/h1-6H
InChIKeyYSKSBGKCLSIPRI-UHFFFAOYSA-N
XLogP2.33
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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_1', 'substructure': 'N/A'}

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Related Compounds

(5-fluoro-2-nitrophenyl) thiophene-2-sulfonate
CID 26949024
(4-nitro-2-thiophen-2-ylphenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate
CID 35316948
(2,4-dinitrophenyl) (E)-2-phenylethenesulfonate
CID 10593983
lithium (2,4-dinitrophenyl) sulfite
CID 175163574
(2-nitrophenyl) 2-methoxy-4-nitrobenzenesulfonate
CID 39617811
(2,4-dinitrophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 89251732
(4-nitro-2-thiophen-2-ylphenyl) 4-(diethylsulfamoyl)benzenesulfonate
CID 24511302
(4-nitro-2-thiophen-2-ylphenyl) 3-cyanobenzenesulfonate
CID 24511310
3-(2,4-dinitrophenoxy)benzene-1,2-diol
CID 174671523
N-(2-methyl-5-nitrophenyl)thiophene-2-sulfonamide
CID 971680
(4-nitro-2-thiophen-2-ylphenyl) 2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonate
CID 24622192
N-(3-nitrophenyl)thiophene-2-sulfonamide
CID 768865

Frequently Asked Questions

What is the IUPAC name of (2,4-dinitrophenyl) thiophene-2-sulfonate?
The IUPAC name of (2,4-dinitrophenyl) thiophene-2-sulfonate (CID 13159815) is (2,4-dinitrophenyl) thiophene-2-sulfonate.
What is the SMILES notation for (2,4-dinitrophenyl) thiophene-2-sulfonate?
The canonical SMILES for (2,4-dinitrophenyl) thiophene-2-sulfonate is O=[N+]([O-])c1ccc(OS(=O)(=O)c2cccs2)c([N+](=O)[O-])c1.
What is the InChIKey of (2,4-dinitrophenyl) thiophene-2-sulfonate?
The InChIKey is YSKSBGKCLSIPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O7S2/c13-11(14)7-3-4-9(8(6-7)12(15)16)19-21(17,18)10-2-1-5-20-10/h1-6H.
What are the key properties of (2,4-dinitrophenyl) thiophene-2-sulfonate?
(2,4-dinitrophenyl) thiophene-2-sulfonate has a molecular weight of 330.30 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dinitrophenyl) thiophene-2-sulfonate is sourced from PubChem (CID 13159815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).