2-nitro-5-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid

C14H10N2O10S2 — CID 10251961

IUPAC2-nitro-5-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
SMILESO=[N+]([O-])c1ccc(/C=C/c2ccc([N+](=O)[O-])c(S(=O)(=O)O)c2)c(S(=O)(=O)O)c1
InChIInChI=1S/C14H10N2O10S2/c17-15(18)11-5-4-10(13(8-11)27(21,22)23)3-1-9-2-6-12(16(19)20)14(7-9)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)/b3-1+
InChIKeyMTDPYDCKSUKVQX-HNQUOIGGSA-N
MW430.37 g/mol
LogP2.17
Rot. Bonds6

About 2-nitro-5-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid

2-nitro-5-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid (PubChem CID 10251961) has the molecular formula C14H10N2O10S2 and a molecular weight of 430.37 g/mol. Its IUPAC name is 2-nitro-5-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-nitro-5-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
PubChem CID10251961
Molecular FormulaC14H10N2O10S2
Molecular Weight430.37 g/mol
Exact Mass429.98
IUPAC Name2-nitro-5-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
SMILESO=[N+]([O-])c1ccc(/C=C/c2ccc([N+](=O)[O-])c(S(=O)(=O)O)c2)c(S(=O)(=O)O)c1
InChIInChI=1S/C14H10N2O10S2/c17-15(18)11-5-4-10(13(8-11)27(21,22)23)3-1-9-2-6-12(16(19)20)14(7-9)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)/b3-1+
InChIKeyMTDPYDCKSUKVQX-HNQUOIGGSA-N
XLogP2.17
TPSA195.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.37
LogP ≤ 52.17
H-Bond Donors ≤ 52
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': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 131878573
CID 131878573
sodium 5-nitro-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate
CID 154734921
2,5-dinitrobenzenesulfonic acid;sulfurochloridic acid
CID 89253341
5-amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate
CID 3330285
5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 4216510
2-amino-5-[2-(4-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 23755
1-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2,4-dinitrobenzene
CID 6106908
sodium;4-[(4-aminophenyl)diazenyl]benzenesulfonate;5-nitro-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 91666501
2-fluoro-5-nitrobenzenesulfonic acid;hydrochloride
CID 174777146
2-[[4-[(4-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-5-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]phenyl]diazenyl]benzenesulfonic acid
CID 118052044
3-amino-6-[2-(4-nitrophenyl)ethenyl]benzene-1,2-disulfonic acid
CID 142098792
2-[2-(2,4-dinitrophenyl)ethenyl]anthracene-9,10-dione
CID 2749492

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid?
The IUPAC name of 2-nitro-5-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid (CID 10251961) is 2-nitro-5-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid.
What is the SMILES notation for 2-nitro-5-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid?
The canonical SMILES for 2-nitro-5-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid is O=[N+]([O-])c1ccc(/C=C/c2ccc([N+](=O)[O-])c(S(=O)(=O)O)c2)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-nitro-5-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid?
The InChIKey is MTDPYDCKSUKVQX-HNQUOIGGSA-N. The full InChI is InChI=1S/C14H10N2O10S2/c17-15(18)11-5-4-10(13(8-11)27(21,22)23)3-1-9-2-6-12(16(19)20)14(7-9)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)/b3-1+.
What are the key properties of 2-nitro-5-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid?
2-nitro-5-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid has a molecular weight of 430.37 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid is sourced from PubChem (CID 10251961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).