(2,4-dinitrophenyl) (E)-2-phenylethenesulfonate

C14H10N2O7S — CID 10593983

IUPAC(2,4-dinitrophenyl) (E)-2-phenylethenesulfonate
SMILESO=[N+]([O-])c1ccc(OS(=O)(=O)/C=C/c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10N2O7S/c17-15(18)12-6-7-14(13(10-12)16(19)20)23-24(21,22)9-8-11-4-2-1-3-5-11/h1-10H/b9-8+
InChIKeyKOZQOPVSGZRSIY-CMDGGOBGSA-N
MW350.31 g/mol
LogP2.88
Rot. Bonds6

About (2,4-dinitrophenyl) (E)-2-phenylethenesulfonate

(2,4-dinitrophenyl) (E)-2-phenylethenesulfonate (PubChem CID 10593983) has the molecular formula C14H10N2O7S and a molecular weight of 350.31 g/mol. Its IUPAC name is (2,4-dinitrophenyl) (E)-2-phenylethenesulfonate.

Molecular Properties

Compound Name(2,4-dinitrophenyl) (E)-2-phenylethenesulfonate
PubChem CID10593983
Molecular FormulaC14H10N2O7S
Molecular Weight350.31 g/mol
Exact Mass350.02
IUPAC Name(2,4-dinitrophenyl) (E)-2-phenylethenesulfonate
SMILESO=[N+]([O-])c1ccc(OS(=O)(=O)/C=C/c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10N2O7S/c17-15(18)12-6-7-14(13(10-12)16(19)20)23-24(21,22)9-8-11-4-2-1-3-5-11/h1-10H/b9-8+
InChIKeyKOZQOPVSGZRSIY-CMDGGOBGSA-N
XLogP2.88
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.31
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(2,4-dinitrophenyl) thiophene-2-sulfonate
CID 13159815
1-(2-fluorophenoxy)-2,4-dinitrobenzene
CID 9212888
1,2-dimethoxy-4-[2-[3-[2-(2-nitrophenyl)ethenyl]-5-[2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 154194561
(2,4-dinitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 2839626
1-(2-chloro-4-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine
CID 7968443
lithium (2,4-dinitrophenyl) sulfite
CID 175163574
4-bromo-2-nitro-1-[(E)-3-phenylprop-2-enoxy]benzene
CID 63462553
2-[4-(2,4-dinitrophenoxy)phenyl]ethenyl-dimethylborane
CID 175507551
(2-formyl-4-nitrophenyl) (E)-3-phenylprop-2-enoate
CID 6231337
5-nitro-2-(2-phenylethenyl)aniline;2,4,6-trinitrophenol
CID 2749348
(2,4-dinitrophenoxy)-iodo-methyl-λ3-iodane
CID 163826627
4-(2,4-dinitrophenoxy)-N-phenylaniline
CID 9281115

Frequently Asked Questions

What is the IUPAC name of (2,4-dinitrophenyl) (E)-2-phenylethenesulfonate?
The IUPAC name of (2,4-dinitrophenyl) (E)-2-phenylethenesulfonate (CID 10593983) is (2,4-dinitrophenyl) (E)-2-phenylethenesulfonate.
What is the SMILES notation for (2,4-dinitrophenyl) (E)-2-phenylethenesulfonate?
The canonical SMILES for (2,4-dinitrophenyl) (E)-2-phenylethenesulfonate is O=[N+]([O-])c1ccc(OS(=O)(=O)/C=C/c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of (2,4-dinitrophenyl) (E)-2-phenylethenesulfonate?
The InChIKey is KOZQOPVSGZRSIY-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H10N2O7S/c17-15(18)12-6-7-14(13(10-12)16(19)20)23-24(21,22)9-8-11-4-2-1-3-5-11/h1-10H/b9-8+.
What are the key properties of (2,4-dinitrophenyl) (E)-2-phenylethenesulfonate?
(2,4-dinitrophenyl) (E)-2-phenylethenesulfonate has a molecular weight of 350.31 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dinitrophenyl) (E)-2-phenylethenesulfonate is sourced from PubChem (CID 10593983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).