4-[(E)-2-nitroethenyl]-2-phenylbenzenesulfonic acid

C14H11NO5S — CID 142898816

IUPAC4-[(E)-2-nitroethenyl]-2-phenylbenzenesulfonic acid
SMILESO=[N+]([O-])/C=C/c1ccc(S(=O)(=O)O)c(-c2ccccc2)c1
InChIInChI=1S/C14H11NO5S/c16-15(17)9-8-11-6-7-14(21(18,19)20)13(10-11)12-4-2-1-3-5-12/h1-10H,(H,18,19,20)/b9-8+
InChIKeyIDNOUHHPBYHRRE-CMDGGOBGSA-N
MW305.31 g/mol
LogP2.85
Rot. Bonds4

About 4-[(E)-2-nitroethenyl]-2-phenylbenzenesulfonic acid

4-[(E)-2-nitroethenyl]-2-phenylbenzenesulfonic acid (PubChem CID 142898816) has the molecular formula C14H11NO5S and a molecular weight of 305.31 g/mol. Its IUPAC name is 4-[(E)-2-nitroethenyl]-2-phenylbenzenesulfonic acid.

Molecular Properties

Compound Name4-[(E)-2-nitroethenyl]-2-phenylbenzenesulfonic acid
PubChem CID142898816
Molecular FormulaC14H11NO5S
Molecular Weight305.31 g/mol
Exact Mass305.04
IUPAC Name4-[(E)-2-nitroethenyl]-2-phenylbenzenesulfonic acid
SMILESO=[N+]([O-])/C=C/c1ccc(S(=O)(=O)O)c(-c2ccccc2)c1
InChIInChI=1S/C14H11NO5S/c16-15(17)9-8-11-6-7-14(21(18,19)20)13(10-11)12-4-2-1-3-5-12/h1-10H,(H,18,19,20)/b9-8+
InChIKeyIDNOUHHPBYHRRE-CMDGGOBGSA-N
XLogP2.85
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

azulene-1-sulfonic acid
CID 159727462
[(E)-2-nitroethenyl]benzene
CID 5284459
2-nitroethenylbenzene
CID 7626
1-methyl-2-(2-nitroethenyl)-3-phenylbenzene
CID 70052693
1-(2-nitroethenyl)-4-[4-(2-nitroethenyl)phenyl]sulfonylbenzene
CID 87998421
1-[(E)-2-nitroethenyl]-4-[4-[(E)-2-nitroethenyl]phenyl]sulfonylbenzene
CID 173225544
2-(4-phenylphenyl)benzenesulfonic acid
CID 19793885
1-(2-nitroethenyl)-3-phenoxybenzene
CID 2732974
4-[(Z)-2-nitroethenyl]phenol
CID 15311368
2,5-dihydroxy-4-phenylbenzenesulfonic acid
CID 168873086
1,2-difluoro-4-(2-nitroethenyl)benzene
CID 66801984
4-[(E)-2-nitroethenyl]benzoic acid
CID 7016907

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-nitroethenyl]-2-phenylbenzenesulfonic acid?
The IUPAC name of 4-[(E)-2-nitroethenyl]-2-phenylbenzenesulfonic acid (CID 142898816) is 4-[(E)-2-nitroethenyl]-2-phenylbenzenesulfonic acid.
What is the SMILES notation for 4-[(E)-2-nitroethenyl]-2-phenylbenzenesulfonic acid?
The canonical SMILES for 4-[(E)-2-nitroethenyl]-2-phenylbenzenesulfonic acid is O=[N+]([O-])/C=C/c1ccc(S(=O)(=O)O)c(-c2ccccc2)c1.
What is the InChIKey of 4-[(E)-2-nitroethenyl]-2-phenylbenzenesulfonic acid?
The InChIKey is IDNOUHHPBYHRRE-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H11NO5S/c16-15(17)9-8-11-6-7-14(21(18,19)20)13(10-11)12-4-2-1-3-5-12/h1-10H,(H,18,19,20)/b9-8+.
What are the key properties of 4-[(E)-2-nitroethenyl]-2-phenylbenzenesulfonic acid?
4-[(E)-2-nitroethenyl]-2-phenylbenzenesulfonic acid has a molecular weight of 305.31 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-nitroethenyl]-2-phenylbenzenesulfonic acid is sourced from PubChem (CID 142898816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).