[5-nitro-1-(5,5,6,6,6-pentafluoro-2-oxohexyl)pyrrol-2-yl]methyl 4-methylbenzenesulfonate

C18H17F5N2O6S — CID 160830205

IUPAC[5-nitro-1-(5,5,6,6,6-pentafluoro-2-oxohexyl)pyrrol-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2ccc([N+](=O)[O-])n2CC(=O)CCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C18H17F5N2O6S/c1-12-2-5-15(6-3-12)32(29,30)31-11-13-4-7-16(25(27)28)24(13)10-14(26)8-9-17(19,20)18(21,22)23/h2-7H,8-11H2,1H3
InChIKeyRYAHNMVTALOPPK-UHFFFAOYSA-N
MW484.40 g/mol
LogP4.16
Rot. Bonds10

About [5-nitro-1-(5,5,6,6,6-pentafluoro-2-oxohexyl)pyrrol-2-yl]methyl 4-methylbenzenesulfonate

[5-nitro-1-(5,5,6,6,6-pentafluoro-2-oxohexyl)pyrrol-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 160830205) has the molecular formula C18H17F5N2O6S and a molecular weight of 484.40 g/mol. Its IUPAC name is [5-nitro-1-(5,5,6,6,6-pentafluoro-2-oxohexyl)pyrrol-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-nitro-1-(5,5,6,6,6-pentafluoro-2-oxohexyl)pyrrol-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID160830205
Molecular FormulaC18H17F5N2O6S
Molecular Weight484.40 g/mol
Exact Mass484.07
IUPAC Name[5-nitro-1-(5,5,6,6,6-pentafluoro-2-oxohexyl)pyrrol-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2ccc([N+](=O)[O-])n2CC(=O)CCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C18H17F5N2O6S/c1-12-2-5-15(6-3-12)32(29,30)31-11-13-4-7-16(25(27)28)24(13)10-14(26)8-9-17(19,20)18(21,22)23/h2-7H,8-11H2,1H3
InChIKeyRYAHNMVTALOPPK-UHFFFAOYSA-N
XLogP4.16
TPSA108.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.40
LogP ≤ 54.16
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[5-nitro-2-(5,5,6,6,6-pentafluoro-2-oxohexyl)phenyl]methyl 4-methylbenzenesulfonate
CID 159379044
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
(11,11,11-trifluoro-8-oxoundecyl) 4-methylbenzenesulfonate
CID 90276509
2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate
CID 164747573
[4-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate
CID 87769781
(2-fluoro-5-nitrophenyl)methyl 4-methylbenzenesulfonate
CID 86673337
3-aminopropanoic acid;benzyl 4-methylbenzenesulfonate
CID 162108927
[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate
CID 139248913
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
(4-chlorophenyl)methyl 4-methylbenzenesulfonate
CID 13462594

Frequently Asked Questions

What is the IUPAC name of [5-nitro-1-(5,5,6,6,6-pentafluoro-2-oxohexyl)pyrrol-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [5-nitro-1-(5,5,6,6,6-pentafluoro-2-oxohexyl)pyrrol-2-yl]methyl 4-methylbenzenesulfonate (CID 160830205) is [5-nitro-1-(5,5,6,6,6-pentafluoro-2-oxohexyl)pyrrol-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [5-nitro-1-(5,5,6,6,6-pentafluoro-2-oxohexyl)pyrrol-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [5-nitro-1-(5,5,6,6,6-pentafluoro-2-oxohexyl)pyrrol-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCc2ccc([N+](=O)[O-])n2CC(=O)CCC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of [5-nitro-1-(5,5,6,6,6-pentafluoro-2-oxohexyl)pyrrol-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is RYAHNMVTALOPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F5N2O6S/c1-12-2-5-15(6-3-12)32(29,30)31-11-13-4-7-16(25(27)28)24(13)10-14(26)8-9-17(19,20)18(21,22)23/h2-7H,8-11H2,1H3.
What are the key properties of [5-nitro-1-(5,5,6,6,6-pentafluoro-2-oxohexyl)pyrrol-2-yl]methyl 4-methylbenzenesulfonate?
[5-nitro-1-(5,5,6,6,6-pentafluoro-2-oxohexyl)pyrrol-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 484.40 g/mol, XLogP of 4.16, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-nitro-1-(5,5,6,6,6-pentafluoro-2-oxohexyl)pyrrol-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 160830205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).