(2R)-2-(4-nitrophenyl)-2-sulfoacetic acid

C8H7NO7S — CID 88716025

IUPAC(2R)-2-(4-nitrophenyl)-2-sulfoacetic acid
SMILESO=C(O)[C@@H](c1ccc([N+](=O)[O-])cc1)S(=O)(=O)O
InChIInChI=1S/C8H7NO7S/c10-8(11)7(17(14,15)16)5-1-3-6(4-2-5)9(12)13/h1-4,7H,(H,10,11)(H,14,15,16)/t7-/m1/s1
InChIKeyGJNLJHLLANBAFH-SSDOTTSWSA-N
MW261.21 g/mol
LogP0.61
Rot. Bonds4

About (2R)-2-(4-nitrophenyl)-2-sulfoacetic acid

(2R)-2-(4-nitrophenyl)-2-sulfoacetic acid (PubChem CID 88716025) has the molecular formula C8H7NO7S and a molecular weight of 261.21 g/mol. Its IUPAC name is (2R)-2-(4-nitrophenyl)-2-sulfoacetic acid.

Molecular Properties

Compound Name(2R)-2-(4-nitrophenyl)-2-sulfoacetic acid
PubChem CID88716025
Molecular FormulaC8H7NO7S
Molecular Weight261.21 g/mol
Exact Mass260.99
IUPAC Name(2R)-2-(4-nitrophenyl)-2-sulfoacetic acid
SMILESO=C(O)[C@@H](c1ccc([N+](=O)[O-])cc1)S(=O)(=O)O
InChIInChI=1S/C8H7NO7S/c10-8(11)7(17(14,15)16)5-1-3-6(4-2-5)9(12)13/h1-4,7H,(H,10,11)(H,14,15,16)/t7-/m1/s1
InChIKeyGJNLJHLLANBAFH-SSDOTTSWSA-N
XLogP0.61
TPSA134.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 50.61
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

2,2-bis(4-nitrophenyl)acetic acid
CID 12768595
ethane-1,2-diol;2-fluoro-2-(4-nitrophenyl)acetic acid
CID 175270208
(2S)-2-acetamido-2-(4-nitrophenyl)acetic acid
CID 14037273
(2R,3S)-2-amino-3-(4-nitrophenyl)butanedioic acid
CID 95564429
bis(4-nitrophenyl)methanol
CID 12768612
4-nitrobenzenesulfonic acid
CID 160847002
[nitrooxy-(4-nitrophenyl)methyl] nitrate
CID 15731305
(2S,3R)-2-amino-3-(4-nitrophenyl)butanoic acid
CID 14598190
ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate
CID 11057204
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304
4,4-bis(4-nitrophenyl)butanoic acid
CID 57006475
2-(benzenesulfonyl)-1-(4-nitrophenyl)prop-2-en-1-ol
CID 10892528

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-nitrophenyl)-2-sulfoacetic acid?
The IUPAC name of (2R)-2-(4-nitrophenyl)-2-sulfoacetic acid (CID 88716025) is (2R)-2-(4-nitrophenyl)-2-sulfoacetic acid.
What is the SMILES notation for (2R)-2-(4-nitrophenyl)-2-sulfoacetic acid?
The canonical SMILES for (2R)-2-(4-nitrophenyl)-2-sulfoacetic acid is O=C(O)[C@@H](c1ccc([N+](=O)[O-])cc1)S(=O)(=O)O.
What is the InChIKey of (2R)-2-(4-nitrophenyl)-2-sulfoacetic acid?
The InChIKey is GJNLJHLLANBAFH-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H7NO7S/c10-8(11)7(17(14,15)16)5-1-3-6(4-2-5)9(12)13/h1-4,7H,(H,10,11)(H,14,15,16)/t7-/m1/s1.
What are the key properties of (2R)-2-(4-nitrophenyl)-2-sulfoacetic acid?
(2R)-2-(4-nitrophenyl)-2-sulfoacetic acid has a molecular weight of 261.21 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-nitrophenyl)-2-sulfoacetic acid is sourced from PubChem (CID 88716025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).