[4-(3-oxobutyl)phenyl] 4-nitrobenzenesulfonate

C16H15NO6S — CID 4849969

IUPAC[4-(3-oxobutyl)phenyl] 4-nitrobenzenesulfonate
SMILESCC(=O)CCc1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H15NO6S/c1-12(18)2-3-13-4-8-15(9-5-13)23-24(21,22)16-10-6-14(7-11-16)17(19)20/h4-11H,2-3H2,1H3
InChIKeyZHDZVGDKAHKNKM-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.88
Rot. Bonds7

About [4-(3-oxobutyl)phenyl] 4-nitrobenzenesulfonate

[4-(3-oxobutyl)phenyl] 4-nitrobenzenesulfonate (PubChem CID 4849969) has the molecular formula C16H15NO6S and a molecular weight of 349.36 g/mol. Its IUPAC name is [4-(3-oxobutyl)phenyl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-(3-oxobutyl)phenyl] 4-nitrobenzenesulfonate
PubChem CID4849969
Molecular FormulaC16H15NO6S
Molecular Weight349.36 g/mol
Exact Mass349.06
IUPAC Name[4-(3-oxobutyl)phenyl] 4-nitrobenzenesulfonate
SMILESCC(=O)CCc1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H15NO6S/c1-12(18)2-3-13-4-8-15(9-5-13)23-24(21,22)16-10-6-14(7-11-16)17(19)20/h4-11H,2-3H2,1H3
InChIKeyZHDZVGDKAHKNKM-UHFFFAOYSA-N
XLogP2.88
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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_1', 'substructure': 'N/A'}

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Related Compounds

[4-(aminomethyl)phenyl] 4-nitrobenzenesulfonate
CID 54228698
[4-(3-oxobutyl)phenyl] 4-methoxy-3-methylbenzenesulfonate
CID 37479296
(4-propan-2-ylphenyl) 4-nitrobenzenesulfonate
CID 26944189
[4-(3-oxobutyl)phenyl] 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 24510842
[3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate
CID 19421191
ethyl (2S)-2-[4-(4-nitrophenoxy)sulfonylphenoxy]propanoate
CID 7219295
[4-[2-[4-(4-nitrophenyl)sulfonyloxyphenyl]butan-2-yl]phenyl] 4-nitrobenzenesulfonate
CID 3441107
3-[4-(4-nitrophenoxy)phenyl]propanoic acid
CID 91871996
3-(4-nitrophenyl)propanoate
CID 6923582
[4-(3-oxobutyl)phenyl] 3-(trifluoromethoxy)benzenesulfonate
CID 52561338
(3-nitrophenyl) 4-(2-phenylethyl)benzenesulfonate
CID 175521219
[4-(3-oxobutyl)phenyl] 2-bromo-4-methylbenzenesulfonate
CID 52567608

Frequently Asked Questions

What is the IUPAC name of [4-(3-oxobutyl)phenyl] 4-nitrobenzenesulfonate?
The IUPAC name of [4-(3-oxobutyl)phenyl] 4-nitrobenzenesulfonate (CID 4849969) is [4-(3-oxobutyl)phenyl] 4-nitrobenzenesulfonate.
What is the SMILES notation for [4-(3-oxobutyl)phenyl] 4-nitrobenzenesulfonate?
The canonical SMILES for [4-(3-oxobutyl)phenyl] 4-nitrobenzenesulfonate is CC(=O)CCc1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-(3-oxobutyl)phenyl] 4-nitrobenzenesulfonate?
The InChIKey is ZHDZVGDKAHKNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6S/c1-12(18)2-3-13-4-8-15(9-5-13)23-24(21,22)16-10-6-14(7-11-16)17(19)20/h4-11H,2-3H2,1H3.
What are the key properties of [4-(3-oxobutyl)phenyl] 4-nitrobenzenesulfonate?
[4-(3-oxobutyl)phenyl] 4-nitrobenzenesulfonate has a molecular weight of 349.36 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-oxobutyl)phenyl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 4849969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).