[5-nitro-2-(5,5,6,6,6-pentafluoro-2-oxohexyl)phenyl]methyl 4-methylbenzenesulfonate

C20H18F5NO6S — CID 159379044

IUPAC[5-nitro-2-(5,5,6,6,6-pentafluoro-2-oxohexyl)phenyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2cc([N+](=O)[O-])ccc2CC(=O)CCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C20H18F5NO6S/c1-13-2-6-18(7-3-13)33(30,31)32-12-15-10-16(26(28)29)5-4-14(15)11-17(27)8-9-19(21,22)20(23,24)25/h2-7,10H,8-9,11-12H2,1H3
InChIKeyLZKWLVZDICMQRZ-UHFFFAOYSA-N
MW495.42 g/mol
LogP4.90
Rot. Bonds10

About [5-nitro-2-(5,5,6,6,6-pentafluoro-2-oxohexyl)phenyl]methyl 4-methylbenzenesulfonate

[5-nitro-2-(5,5,6,6,6-pentafluoro-2-oxohexyl)phenyl]methyl 4-methylbenzenesulfonate (PubChem CID 159379044) has the molecular formula C20H18F5NO6S and a molecular weight of 495.42 g/mol. Its IUPAC name is [5-nitro-2-(5,5,6,6,6-pentafluoro-2-oxohexyl)phenyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-nitro-2-(5,5,6,6,6-pentafluoro-2-oxohexyl)phenyl]methyl 4-methylbenzenesulfonate
PubChem CID159379044
Molecular FormulaC20H18F5NO6S
Molecular Weight495.42 g/mol
Exact Mass495.08
IUPAC Name[5-nitro-2-(5,5,6,6,6-pentafluoro-2-oxohexyl)phenyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2cc([N+](=O)[O-])ccc2CC(=O)CCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C20H18F5NO6S/c1-13-2-6-18(7-3-13)33(30,31)32-12-15-10-16(26(28)29)5-4-14(15)11-17(27)8-9-19(21,22)20(23,24)25/h2-7,10H,8-9,11-12H2,1H3
InChIKeyLZKWLVZDICMQRZ-UHFFFAOYSA-N
XLogP4.90
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.42
LogP ≤ 54.90
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[5-nitro-1-(5,5,6,6,6-pentafluoro-2-oxohexyl)pyrrol-2-yl]methyl 4-methylbenzenesulfonate
CID 160830205
(2-fluoro-5-nitrophenyl)methyl 4-methylbenzenesulfonate
CID 86673337
1-(5-ethyl-4-nitroimidazol-1-yl)-5,5,6,6,6-pentafluorohexan-2-one;1-(5-ethyl-4-nitroimidazol-1-yl)-5,5,5-trifluoropentan-2-one;[5-nitro-3-(5,5,6,6,6-pentafluoro-2-oxohexyl)imidazol-4-yl]methyl methanesulfonate;[5-nitro-3-(5,5,6,6,6-pentafluoro-2-oxohexyl)imidazol-4-yl]methyl 4-methylbenzenesulfonate;[5-nitro-3-(5,5,5-trifluoro-2-oxopentyl)imidazol-4-yl]methyl methanesulfonate;[5-nitro-3-(5,5,5-trifluoro-2-oxopentyl)imidazol-4-yl]methyl 4-methylbenzenesulfonate
CID 158165190
5,5,6,6,6-pentafluorohexyl 4-methylbenzenesulfonate
CID 139711244
2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate
CID 164747573
[2-[(4-methylphenyl)sulfonyloxymethyl]-3-(4-nitrophenyl)propyl] 4-methylbenzenesulfonate
CID 88592485
2-hydroxyethyl 4-nitrobenzenesulfonate
CID 87287801
(2-methylphenyl)methyl 4-methylbenzenesulfonate
CID 22244921
[4-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate
CID 87769781
(4-nitrophenyl)methyl (4-methylphenyl)methanesulfonate
CID 122480252
2-(4-methylphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9326648
1-nitro-2-(2-phenylethyl)benzene;(2-nitrophenyl)methyl 4-methylbenzenesulfonate
CID 158309299

Frequently Asked Questions

What is the IUPAC name of [5-nitro-2-(5,5,6,6,6-pentafluoro-2-oxohexyl)phenyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [5-nitro-2-(5,5,6,6,6-pentafluoro-2-oxohexyl)phenyl]methyl 4-methylbenzenesulfonate (CID 159379044) is [5-nitro-2-(5,5,6,6,6-pentafluoro-2-oxohexyl)phenyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [5-nitro-2-(5,5,6,6,6-pentafluoro-2-oxohexyl)phenyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [5-nitro-2-(5,5,6,6,6-pentafluoro-2-oxohexyl)phenyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCc2cc([N+](=O)[O-])ccc2CC(=O)CCC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of [5-nitro-2-(5,5,6,6,6-pentafluoro-2-oxohexyl)phenyl]methyl 4-methylbenzenesulfonate?
The InChIKey is LZKWLVZDICMQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5NO6S/c1-13-2-6-18(7-3-13)33(30,31)32-12-15-10-16(26(28)29)5-4-14(15)11-17(27)8-9-19(21,22)20(23,24)25/h2-7,10H,8-9,11-12H2,1H3.
What are the key properties of [5-nitro-2-(5,5,6,6,6-pentafluoro-2-oxohexyl)phenyl]methyl 4-methylbenzenesulfonate?
[5-nitro-2-(5,5,6,6,6-pentafluoro-2-oxohexyl)phenyl]methyl 4-methylbenzenesulfonate has a molecular weight of 495.42 g/mol, XLogP of 4.90, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-nitro-2-(5,5,6,6,6-pentafluoro-2-oxohexyl)phenyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 159379044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).