[2-(4-nitrophenyl)sulfonyloxyphenyl] propanoate

C15H13NO7S — CID 158606265

IUPAC[2-(4-nitrophenyl)sulfonyloxyphenyl] propanoate
SMILESCCC(=O)Oc1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13NO7S/c1-2-15(17)22-13-5-3-4-6-14(13)23-24(20,21)12-9-7-11(8-10-12)16(18)19/h3-10H,2H2,1H3
InChIKeyAMWXGBYRYLTYGX-UHFFFAOYSA-N
MW351.34 g/mol
LogP2.68
Rot. Bonds6

About [2-(4-nitrophenyl)sulfonyloxyphenyl] propanoate

[2-(4-nitrophenyl)sulfonyloxyphenyl] propanoate (PubChem CID 158606265) has the molecular formula C15H13NO7S and a molecular weight of 351.34 g/mol. Its IUPAC name is [2-(4-nitrophenyl)sulfonyloxyphenyl] propanoate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)sulfonyloxyphenyl] propanoate
PubChem CID158606265
Molecular FormulaC15H13NO7S
Molecular Weight351.34 g/mol
Exact Mass351.04
IUPAC Name[2-(4-nitrophenyl)sulfonyloxyphenyl] propanoate
SMILESCCC(=O)Oc1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13NO7S/c1-2-15(17)22-13-5-3-4-6-14(13)23-24(20,21)12-9-7-11(8-10-12)16(18)19/h3-10H,2H2,1H3
InChIKeyAMWXGBYRYLTYGX-UHFFFAOYSA-N
XLogP2.68
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 52.68
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-nitrophenyl)sulfonyloxybenzoic acid
CID 9467333
(2-acetamidophenyl) 4-nitrobenzenesulfonate
CID 26947571
(2-trimethylsilylphenyl) 4-nitrobenzenesulfonate
CID 122380054
[3-(benzenesulfonyloxy)-2-hydroxy-5-nitrophenyl] benzenesulfonate
CID 45113894
[2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate
CID 2267655
[4-methyl-2-[3-[2-(4-nitrophenyl)sulfonyloxyphenyl]propyl]phenyl] 4-methylbenzenesulfonate
CID 87666959
ethyl (2S)-2-[4-(4-nitrophenoxy)sulfonylphenoxy]propanoate
CID 7219295
2-propanoyloxybenzoate
CID 23200401
[2-[(2-methylpropan-2-yl)oxy]phenyl] propanoate
CID 175303844
[3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate
CID 19421191
ethyl 3-(4-nitrophenyl)sulfonyloxy-2-oxobutanoate
CID 10687930
(4-nitrophenyl)sulfonyl (2S)-2-aminopentanoate
CID 143782426

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)sulfonyloxyphenyl] propanoate?
The IUPAC name of [2-(4-nitrophenyl)sulfonyloxyphenyl] propanoate (CID 158606265) is [2-(4-nitrophenyl)sulfonyloxyphenyl] propanoate.
What is the SMILES notation for [2-(4-nitrophenyl)sulfonyloxyphenyl] propanoate?
The canonical SMILES for [2-(4-nitrophenyl)sulfonyloxyphenyl] propanoate is CCC(=O)Oc1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitrophenyl)sulfonyloxyphenyl] propanoate?
The InChIKey is AMWXGBYRYLTYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO7S/c1-2-15(17)22-13-5-3-4-6-14(13)23-24(20,21)12-9-7-11(8-10-12)16(18)19/h3-10H,2H2,1H3.
What are the key properties of [2-(4-nitrophenyl)sulfonyloxyphenyl] propanoate?
[2-(4-nitrophenyl)sulfonyloxyphenyl] propanoate has a molecular weight of 351.34 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)sulfonyloxyphenyl] propanoate is sourced from PubChem (CID 158606265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).