benzenesulfonic acid;2-(4-nitrophenyl)acetic acid

C14H13NO7S — CID 174453444

IUPACbenzenesulfonic acid;2-(4-nitrophenyl)acetic acid
SMILESO=C(O)Cc1ccc([N+](=O)[O-])cc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C8H7NO4.C6H6O3S/c10-8(11)5-6-1-3-7(4-2-6)9(12)13;7-10(8,9)6-4-2-1-3-5-6/h1-4H,5H2,(H,10,11);1-5H,(H,7,8,9)
InChIKeyZVZVSYHUDZHULU-UHFFFAOYSA-N
MW339.33 g/mol
LogP2.16
Rot. Bonds4

About benzenesulfonic acid;2-(4-nitrophenyl)acetic acid

benzenesulfonic acid;2-(4-nitrophenyl)acetic acid (PubChem CID 174453444) has the molecular formula C14H13NO7S and a molecular weight of 339.33 g/mol. Its IUPAC name is benzenesulfonic acid;2-(4-nitrophenyl)acetic acid.

Molecular Properties

Compound Namebenzenesulfonic acid;2-(4-nitrophenyl)acetic acid
PubChem CID174453444
Molecular FormulaC14H13NO7S
Molecular Weight339.33 g/mol
Exact Mass339.04
IUPAC Namebenzenesulfonic acid;2-(4-nitrophenyl)acetic acid
SMILESO=C(O)Cc1ccc([N+](=O)[O-])cc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C8H7NO4.C6H6O3S/c10-8(11)5-6-1-3-7(4-2-6)9(12)13;7-10(8,9)6-4-2-1-3-5-6/h1-4H,5H2,(H,10,11);1-5H,(H,7,8,9)
InChIKeyZVZVSYHUDZHULU-UHFFFAOYSA-N
XLogP2.16
TPSA134.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-(4-sulfophenyl)acetic acid
CID 5205069
4-nitrobenzenesulfonic acid
CID 160847002
2-[4-(4-sulfophenyl)phenyl]acetic acid
CID 58150649
benzamide;4-nitrobenzenesulfonic acid
CID 131869489
potassium 2-(4-nitrophenyl)acetate
CID 15261201
4-(4-nitrophenyl)-3-oxobutanoic acid
CID 90710883
5-(4-nitrophenyl)-4-oxopentanoic acid
CID 54077225
N-[2-(4-nitrophenyl)-1-phenylethylidene]hydroxylamine
CID 71393953
2-[4-(3-nitrophenyl)phenyl]acetic acid
CID 82039210
N-[(4-nitrophenyl)methyl]benzenesulfonamide
CID 15751182
4-[(2,4-dinitrophenyl)methyl]benzenesulfonic acid
CID 23207592
2-phenylacetic acid;dihydrate
CID 168967514

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;2-(4-nitrophenyl)acetic acid?
The IUPAC name of benzenesulfonic acid;2-(4-nitrophenyl)acetic acid (CID 174453444) is benzenesulfonic acid;2-(4-nitrophenyl)acetic acid.
What is the SMILES notation for benzenesulfonic acid;2-(4-nitrophenyl)acetic acid?
The canonical SMILES for benzenesulfonic acid;2-(4-nitrophenyl)acetic acid is O=C(O)Cc1ccc([N+](=O)[O-])cc1.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;2-(4-nitrophenyl)acetic acid?
The InChIKey is ZVZVSYHUDZHULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4.C6H6O3S/c10-8(11)5-6-1-3-7(4-2-6)9(12)13;7-10(8,9)6-4-2-1-3-5-6/h1-4H,5H2,(H,10,11);1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;2-(4-nitrophenyl)acetic acid?
benzenesulfonic acid;2-(4-nitrophenyl)acetic acid has a molecular weight of 339.33 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;2-(4-nitrophenyl)acetic acid is sourced from PubChem (CID 174453444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).