2-(2,4-dinitrophenyl)sulfanylacetic acid;[2-(2,4-dinitrophenyl)sulfanylacetyl]oxymethyl 2-(2,4-dinitrophenyl)sulfanylacetate;methanediol

C26H22N6O20S3 — CID 160925857

IUPAC2-(2,4-dinitrophenyl)sulfanylacetic acid;[2-(2,4-dinitrophenyl)sulfanylacetyl]oxymethyl 2-(2,4-dinitrophenyl)sulfanylacetate;methanediol
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])OCOC(=O)CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].O=C(O)CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].OCO
InChIInChI=1S/C17H12N4O12S2.C8H6N2O6S.CH4O2/c22-16(7-34-14-3-1-10(18(24)25)5-12(14)20(28)29)32-9-33-17(23)8-35-15-4-2-11(19(26)27)6-13(15)21(30)31;11-8(12)4-17-7-2-1-5(9(13)14)3-6(7)10(15)16;2-1-3/h1-6H,7-9H2;1-3H,4H2,(H,11,12);2-3H,1H2
InChIKeySSPZZEYPTQOFJA-UHFFFAOYSA-N
MW834.68 g/mol
LogP3.86
Rot. Bonds17

About 2-(2,4-dinitrophenyl)sulfanylacetic acid;[2-(2,4-dinitrophenyl)sulfanylacetyl]oxymethyl 2-(2,4-dinitrophenyl)sulfanylacetate;methanediol

2-(2,4-dinitrophenyl)sulfanylacetic acid;[2-(2,4-dinitrophenyl)sulfanylacetyl]oxymethyl 2-(2,4-dinitrophenyl)sulfanylacetate;methanediol (PubChem CID 160925857) has the molecular formula C26H22N6O20S3 and a molecular weight of 834.68 g/mol. Its IUPAC name is 2-(2,4-dinitrophenyl)sulfanylacetic acid;[2-(2,4-dinitrophenyl)sulfanylacetyl]oxymethyl 2-(2,4-dinitrophenyl)sulfanylacetate;methanediol.

Molecular Properties

Compound Name2-(2,4-dinitrophenyl)sulfanylacetic acid;[2-(2,4-dinitrophenyl)sulfanylacetyl]oxymethyl 2-(2,4-dinitrophenyl)sulfanylacetate;methanediol
PubChem CID160925857
Molecular FormulaC26H22N6O20S3
Molecular Weight834.68 g/mol
Exact Mass834.01
IUPAC Name2-(2,4-dinitrophenyl)sulfanylacetic acid;[2-(2,4-dinitrophenyl)sulfanylacetyl]oxymethyl 2-(2,4-dinitrophenyl)sulfanylacetate;methanediol
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])OCOC(=O)CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].O=C(O)CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].OCO
InChIInChI=1S/C17H12N4O12S2.C8H6N2O6S.CH4O2/c22-16(7-34-14-3-1-10(18(24)25)5-12(14)20(28)29)32-9-33-17(23)8-35-15-4-2-11(19(26)27)6-13(15)21(30)31;11-8(12)4-17-7-2-1-5(9(13)14)3-6(7)10(15)16;2-1-3/h1-6H,7-9H2;1-3H,4H2,(H,11,12);2-3H,1H2
InChIKeySSPZZEYPTQOFJA-UHFFFAOYSA-N
XLogP3.86
TPSA389.20 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.68
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-iodo-2-nitrophenyl)sulfanylacetic acid
CID 66065651
2-(4-methoxy-2-nitrophenyl)sulfanylacetic acid
CID 20522291
1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene
CID 3460056
2-(4-formyl-2-nitrophenyl)sulfanylacetic acid
CID 597325
2-(2-methoxy-5-nitrophenyl)sulfanylacetic acid
CID 123275688
2-[4-(dimethylsulfamoyl)-2-nitrophenyl]sulfanylacetic acid
CID 43235168
2-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfanylacetic acid
CID 11915938
4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate
CID 3490941
ethyl 2-(4-benzoyl-2-nitrophenyl)sulfanylacetate
CID 26471864
(4-nitrophenyl) 2-(2-nitrophenyl)sulfanylacetate
CID 4510777
ethyl 2-[4-[ethyl(phenyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate
CID 26471860
ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2916371

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dinitrophenyl)sulfanylacetic acid;[2-(2,4-dinitrophenyl)sulfanylacetyl]oxymethyl 2-(2,4-dinitrophenyl)sulfanylacetate;methanediol?
The IUPAC name of 2-(2,4-dinitrophenyl)sulfanylacetic acid;[2-(2,4-dinitrophenyl)sulfanylacetyl]oxymethyl 2-(2,4-dinitrophenyl)sulfanylacetate;methanediol (CID 160925857) is 2-(2,4-dinitrophenyl)sulfanylacetic acid;[2-(2,4-dinitrophenyl)sulfanylacetyl]oxymethyl 2-(2,4-dinitrophenyl)sulfanylacetate;methanediol.
What is the SMILES notation for 2-(2,4-dinitrophenyl)sulfanylacetic acid;[2-(2,4-dinitrophenyl)sulfanylacetyl]oxymethyl 2-(2,4-dinitrophenyl)sulfanylacetate;methanediol?
The canonical SMILES for 2-(2,4-dinitrophenyl)sulfanylacetic acid;[2-(2,4-dinitrophenyl)sulfanylacetyl]oxymethyl 2-(2,4-dinitrophenyl)sulfanylacetate;methanediol is O=C(CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])OCOC(=O)CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].O=C(O)CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].OCO.
What is the InChIKey of 2-(2,4-dinitrophenyl)sulfanylacetic acid;[2-(2,4-dinitrophenyl)sulfanylacetyl]oxymethyl 2-(2,4-dinitrophenyl)sulfanylacetate;methanediol?
The InChIKey is SSPZZEYPTQOFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O12S2.C8H6N2O6S.CH4O2/c22-16(7-34-14-3-1-10(18(24)25)5-12(14)20(28)29)32-9-33-17(23)8-35-15-4-2-11(19(26)27)6-13(15)21(30)31;11-8(12)4-17-7-2-1-5(9(13)14)3-6(7)10(15)16;2-1-3/h1-6H,7-9H2;1-3H,4H2,(H,11,12);2-3H,1H2.
What are the key properties of 2-(2,4-dinitrophenyl)sulfanylacetic acid;[2-(2,4-dinitrophenyl)sulfanylacetyl]oxymethyl 2-(2,4-dinitrophenyl)sulfanylacetate;methanediol?
2-(2,4-dinitrophenyl)sulfanylacetic acid;[2-(2,4-dinitrophenyl)sulfanylacetyl]oxymethyl 2-(2,4-dinitrophenyl)sulfanylacetate;methanediol has a molecular weight of 834.68 g/mol, XLogP of 3.86, 17 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitrophenyl)sulfanylacetic acid;[2-(2,4-dinitrophenyl)sulfanylacetyl]oxymethyl 2-(2,4-dinitrophenyl)sulfanylacetate;methanediol is sourced from PubChem (CID 160925857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).