[4,5,6,7-tetrafluoro-1-(4-methylphenyl)sulfonylindol-3-yl]methyl acetate

C18H13F4NO4S — CID 15584728

IUPAC[4,5,6,7-tetrafluoro-1-(4-methylphenyl)sulfonylindol-3-yl]methyl acetate
SMILESCC(=O)OCc1cn(S(=O)(=O)c2ccc(C)cc2)c2c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C18H13F4NO4S/c1-9-3-5-12(6-4-9)28(25,26)23-7-11(8-27-10(2)24)13-14(19)15(20)16(21)17(22)18(13)23/h3-7H,8H2,1-2H3
InChIKeyWCJXUDOIKHBDCE-UHFFFAOYSA-N
MW415.36 g/mol
LogP3.81
Rot. Bonds4

About [4,5,6,7-tetrafluoro-1-(4-methylphenyl)sulfonylindol-3-yl]methyl acetate

[4,5,6,7-tetrafluoro-1-(4-methylphenyl)sulfonylindol-3-yl]methyl acetate (PubChem CID 15584728) has the molecular formula C18H13F4NO4S and a molecular weight of 415.36 g/mol. Its IUPAC name is [4,5,6,7-tetrafluoro-1-(4-methylphenyl)sulfonylindol-3-yl]methyl acetate.

Molecular Properties

Compound Name[4,5,6,7-tetrafluoro-1-(4-methylphenyl)sulfonylindol-3-yl]methyl acetate
PubChem CID15584728
Molecular FormulaC18H13F4NO4S
Molecular Weight415.36 g/mol
Exact Mass415.05
IUPAC Name[4,5,6,7-tetrafluoro-1-(4-methylphenyl)sulfonylindol-3-yl]methyl acetate
SMILESCC(=O)OCc1cn(S(=O)(=O)c2ccc(C)cc2)c2c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C18H13F4NO4S/c1-9-3-5-12(6-4-9)28(25,26)23-7-11(8-27-10(2)24)13-14(19)15(20)16(21)17(22)18(13)23/h3-7H,8H2,1-2H3
InChIKeyWCJXUDOIKHBDCE-UHFFFAOYSA-N
XLogP3.81
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Methyl 1-(benzenesulfonyl)-1H-indole-3-carboxylate
CID 3829008
(1-tosyl-1H-indol-3-yl)methanol
CID 839263
1H-Indole-3-carboxylic acid, 1-(phenylsulfonyl)-, 1-methylethyl ester
CID 10914874
1H-Indole-3-carboxylic acid, 1-(phenylsulfonyl)-, ethyl ester
CID 506826
methyl 1-tosyl-1H-indole-3-carboxylate
CID 20994643
3-(3,3-Difluoro-1-methoxypropyl)-1-(4-methylphenyl)sulfonylindole
CID 155927413
(5S)-5-fluoro-5-methyl-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenyl-4,6-dihydro-1,3-oxazine
CID 134959923
1-(4-methylphenyl)sulfonyl-5-[(2S)-2-(trifluoromethyl)oxiran-2-yl]indole
CID 134961500
[(3S)-3,4-bis(trifluoromethoxy)butyl] 1-(4-methylphenyl)sulfonylindole-3-carboxylate
CID 139125917
[1-(4-Methylphenyl)sulfonyl-3,4-bis[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl acetate
CID 139252323
[3-(4-Fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrol-2-yl]methyl acetate
CID 139252326
Methyl 3-fluoro-6-[1-(4-methylphenyl)sulfonylindol-3-yl]hexanoate
CID 154715470

Frequently Asked Questions

What is the IUPAC name of [4,5,6,7-tetrafluoro-1-(4-methylphenyl)sulfonylindol-3-yl]methyl acetate?
The IUPAC name of [4,5,6,7-tetrafluoro-1-(4-methylphenyl)sulfonylindol-3-yl]methyl acetate (CID 15584728) is [4,5,6,7-tetrafluoro-1-(4-methylphenyl)sulfonylindol-3-yl]methyl acetate.
What is the SMILES notation for [4,5,6,7-tetrafluoro-1-(4-methylphenyl)sulfonylindol-3-yl]methyl acetate?
The canonical SMILES for [4,5,6,7-tetrafluoro-1-(4-methylphenyl)sulfonylindol-3-yl]methyl acetate is CC(=O)OCc1cn(S(=O)(=O)c2ccc(C)cc2)c2c(F)c(F)c(F)c(F)c12.
What is the InChIKey of [4,5,6,7-tetrafluoro-1-(4-methylphenyl)sulfonylindol-3-yl]methyl acetate?
The InChIKey is WCJXUDOIKHBDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4NO4S/c1-9-3-5-12(6-4-9)28(25,26)23-7-11(8-27-10(2)24)13-14(19)15(20)16(21)17(22)18(13)23/h3-7H,8H2,1-2H3.
What are the key properties of [4,5,6,7-tetrafluoro-1-(4-methylphenyl)sulfonylindol-3-yl]methyl acetate?
[4,5,6,7-tetrafluoro-1-(4-methylphenyl)sulfonylindol-3-yl]methyl acetate has a molecular weight of 415.36 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5,6,7-tetrafluoro-1-(4-methylphenyl)sulfonylindol-3-yl]methyl acetate is sourced from PubChem (CID 15584728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).