phenacyl 3-nitrobenzenesulfonate

C14H11NO6S — CID 71336544

IUPACphenacyl 3-nitrobenzenesulfonate
SMILESO=C(COS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C14H11NO6S/c16-14(11-5-2-1-3-6-11)10-21-22(19,20)13-8-4-7-12(9-13)15(17)18/h1-9H,10H2
InChIKeyWMQFMCGUNNEBEC-UHFFFAOYSA-N
MW321.31 g/mol
LogP2.18
Rot. Bonds6

About phenacyl 3-nitrobenzenesulfonate

phenacyl 3-nitrobenzenesulfonate (PubChem CID 71336544) has the molecular formula C14H11NO6S and a molecular weight of 321.31 g/mol. Its IUPAC name is phenacyl 3-nitrobenzenesulfonate.

Molecular Properties

Compound Namephenacyl 3-nitrobenzenesulfonate
PubChem CID71336544
Molecular FormulaC14H11NO6S
Molecular Weight321.31 g/mol
Exact Mass321.03
IUPAC Namephenacyl 3-nitrobenzenesulfonate
SMILESO=C(COS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C14H11NO6S/c16-14(11-5-2-1-3-6-11)10-21-22(19,20)13-8-4-7-12(9-13)15(17)18/h1-9H,10H2
InChIKeyWMQFMCGUNNEBEC-UHFFFAOYSA-N
XLogP2.18
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 52.18
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-(4-benzoylpiperazine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate
CID 31188132
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
phenacyl 4-fluorobenzenesulfonate
CID 86156367
phenacyl 4-bromobenzenesulfonate
CID 71336543
(2-fluoro-2,2-dinitroethyl) 3-nitrobenzenesulfonate
CID 4641931
(2-methylidenecyclopropyl)methyl 3-nitrobenzenesulfonate
CID 89302560
methane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate
CID 158341331
(3-bromophenyl)methyl 3-nitrobenzenesulfonate
CID 71320274
ethylcarbamoyl 3-nitrobenzenesulfonate
CID 175569373
3-nitrobenzenesulfonic acid
CID 7387
[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389

Frequently Asked Questions

What is the IUPAC name of phenacyl 3-nitrobenzenesulfonate?
The IUPAC name of phenacyl 3-nitrobenzenesulfonate (CID 71336544) is phenacyl 3-nitrobenzenesulfonate.
What is the SMILES notation for phenacyl 3-nitrobenzenesulfonate?
The canonical SMILES for phenacyl 3-nitrobenzenesulfonate is O=C(COS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of phenacyl 3-nitrobenzenesulfonate?
The InChIKey is WMQFMCGUNNEBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO6S/c16-14(11-5-2-1-3-6-11)10-21-22(19,20)13-8-4-7-12(9-13)15(17)18/h1-9H,10H2.
What are the key properties of phenacyl 3-nitrobenzenesulfonate?
phenacyl 3-nitrobenzenesulfonate has a molecular weight of 321.31 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 3-nitrobenzenesulfonate is sourced from PubChem (CID 71336544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).