2-[3-benzoyloxy-4-fluoro-5-methoxyimino-2-(2-nitrophenyl)sulfonyloxypentyl]benzoic acid

C26H23FN2O10S — CID 175037064

IUPAC2-[3-benzoyloxy-4-fluoro-5-methoxyimino-2-(2-nitrophenyl)sulfonyloxypentyl]benzoic acid
SMILESCON=CC(F)C(OC(=O)c1ccccc1)C(Cc1ccccc1C(=O)O)OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C26H23FN2O10S/c1-37-28-16-20(27)24(38-26(32)17-9-3-2-4-10-17)22(15-18-11-5-6-12-19(18)25(30)31)39-40(35,36)23-14-8-7-13-21(23)29(33)34/h2-14,16,20,22,24H,15H2,1H3,(H,30,31)
InChIKeyMGBDLCVQIKPRMG-UHFFFAOYSA-N
MW574.54 g/mol
LogP3.81
Rot. Bonds13

About 2-[3-benzoyloxy-4-fluoro-5-methoxyimino-2-(2-nitrophenyl)sulfonyloxypentyl]benzoic acid

2-[3-benzoyloxy-4-fluoro-5-methoxyimino-2-(2-nitrophenyl)sulfonyloxypentyl]benzoic acid (PubChem CID 175037064) has the molecular formula C26H23FN2O10S and a molecular weight of 574.54 g/mol. Its IUPAC name is 2-[3-benzoyloxy-4-fluoro-5-methoxyimino-2-(2-nitrophenyl)sulfonyloxypentyl]benzoic acid.

Molecular Properties

Compound Name2-[3-benzoyloxy-4-fluoro-5-methoxyimino-2-(2-nitrophenyl)sulfonyloxypentyl]benzoic acid
PubChem CID175037064
Molecular FormulaC26H23FN2O10S
Molecular Weight574.54 g/mol
Exact Mass574.11
IUPAC Name2-[3-benzoyloxy-4-fluoro-5-methoxyimino-2-(2-nitrophenyl)sulfonyloxypentyl]benzoic acid
SMILESCON=CC(F)C(OC(=O)c1ccccc1)C(Cc1ccccc1C(=O)O)OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C26H23FN2O10S/c1-37-28-16-20(27)24(38-26(32)17-9-3-2-4-10-17)22(15-18-11-5-6-12-19(18)25(30)31)39-40(35,36)23-14-8-7-13-21(23)29(33)34/h2-14,16,20,22,24H,15H2,1H3,(H,30,31)
InChIKeyMGBDLCVQIKPRMG-UHFFFAOYSA-N
XLogP3.81
TPSA171.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.54
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2-[3-benzoyloxy-4-fluoro-5-methoxyimino-2-(2-nitrophenyl)sulfonyloxypentyl]benzoic acid?
The IUPAC name of 2-[3-benzoyloxy-4-fluoro-5-methoxyimino-2-(2-nitrophenyl)sulfonyloxypentyl]benzoic acid (CID 175037064) is 2-[3-benzoyloxy-4-fluoro-5-methoxyimino-2-(2-nitrophenyl)sulfonyloxypentyl]benzoic acid.
What is the SMILES notation for 2-[3-benzoyloxy-4-fluoro-5-methoxyimino-2-(2-nitrophenyl)sulfonyloxypentyl]benzoic acid?
The canonical SMILES for 2-[3-benzoyloxy-4-fluoro-5-methoxyimino-2-(2-nitrophenyl)sulfonyloxypentyl]benzoic acid is CON=CC(F)C(OC(=O)c1ccccc1)C(Cc1ccccc1C(=O)O)OS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[3-benzoyloxy-4-fluoro-5-methoxyimino-2-(2-nitrophenyl)sulfonyloxypentyl]benzoic acid?
The InChIKey is MGBDLCVQIKPRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O10S/c1-37-28-16-20(27)24(38-26(32)17-9-3-2-4-10-17)22(15-18-11-5-6-12-19(18)25(30)31)39-40(35,36)23-14-8-7-13-21(23)29(33)34/h2-14,16,20,22,24H,15H2,1H3,(H,30,31).
What are the key properties of 2-[3-benzoyloxy-4-fluoro-5-methoxyimino-2-(2-nitrophenyl)sulfonyloxypentyl]benzoic acid?
2-[3-benzoyloxy-4-fluoro-5-methoxyimino-2-(2-nitrophenyl)sulfonyloxypentyl]benzoic acid has a molecular weight of 574.54 g/mol, XLogP of 3.81, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzoyloxy-4-fluoro-5-methoxyimino-2-(2-nitrophenyl)sulfonyloxypentyl]benzoic acid is sourced from PubChem (CID 175037064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).