ethyl-(1-methyl-3H-indol-1-ium-3-yl)-[3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]sulfanium

C20H20F5NO4S2+2 — CID 155601565

IUPACethyl-(1-methyl-3H-indol-1-ium-3-yl)-[3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]sulfanium
SMILESCC[S+](c1cccc(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1)C1C=[N+](C)c2ccccc21
InChIInChI=1S/C20H19F5NO4S2/c1-3-31(17-12-26(2)16-10-5-4-9-15(16)17)14-8-6-7-13(11-14)30-18(19(21,22)23)20(24,25)32(27,28)29/h4-12,17-18H,3H2,1-2H3/q+1/p+1
InChIKeyAGERRWZLJCYRPW-UHFFFAOYSA-O
MW497.51 g/mol
LogP4.57
Rot. Bonds7

About ethyl-(1-methyl-3H-indol-1-ium-3-yl)-[3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]sulfanium

ethyl-(1-methyl-3H-indol-1-ium-3-yl)-[3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]sulfanium (PubChem CID 155601565) has the molecular formula C20H20F5NO4S2+2 and a molecular weight of 497.51 g/mol. Its IUPAC name is ethyl-(1-methyl-3H-indol-1-ium-3-yl)-[3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]sulfanium.

Molecular Properties

Compound Nameethyl-(1-methyl-3H-indol-1-ium-3-yl)-[3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]sulfanium
PubChem CID155601565
Molecular FormulaC20H20F5NO4S2+2
Molecular Weight497.51 g/mol
Exact Mass497.07
IUPAC Nameethyl-(1-methyl-3H-indol-1-ium-3-yl)-[3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]sulfanium
SMILESCC[S+](c1cccc(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1)C1C=[N+](C)c2ccccc21
InChIInChI=1S/C20H19F5NO4S2/c1-3-31(17-12-26(2)16-10-5-4-9-15(16)17)14-8-6-7-13(11-14)30-18(19(21,22)23)20(24,25)32(27,28)29/h4-12,17-18H,3H2,1-2H3/q+1/p+1
InChIKeyAGERRWZLJCYRPW-UHFFFAOYSA-O
XLogP4.57
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium
CID 155623608
3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid
CID 102823742
[2,4-bis[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]-[4-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium
CID 163920338
2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 176635040
2-(2,3-dihydro-1H-inden-2-yloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070339
1,1,3,3,3-pentafluoro-2-(phenylcarbamoyloxy)propane-1-sulfonic acid
CID 129070483
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methoxyethoxy)phenyl]-phenylsulfanium
CID 157187829
3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzaldehyde
CID 102722458
2-(2,3-dihydro-1H-inden-1-yloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070332
1,1,3,3,3-pentafluoro-2-(1-phenylethenoxy)propane-1-sulfonic acid
CID 89304396
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-diphenylsulfanium
CID 161420886
[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 157134999

Frequently Asked Questions

What is the IUPAC name of ethyl-(1-methyl-3H-indol-1-ium-3-yl)-[3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]sulfanium?
The IUPAC name of ethyl-(1-methyl-3H-indol-1-ium-3-yl)-[3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]sulfanium (CID 155601565) is ethyl-(1-methyl-3H-indol-1-ium-3-yl)-[3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]sulfanium.
What is the SMILES notation for ethyl-(1-methyl-3H-indol-1-ium-3-yl)-[3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]sulfanium?
The canonical SMILES for ethyl-(1-methyl-3H-indol-1-ium-3-yl)-[3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]sulfanium is CC[S+](c1cccc(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1)C1C=[N+](C)c2ccccc21.
What is the InChIKey of ethyl-(1-methyl-3H-indol-1-ium-3-yl)-[3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]sulfanium?
The InChIKey is AGERRWZLJCYRPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19F5NO4S2/c1-3-31(17-12-26(2)16-10-5-4-9-15(16)17)14-8-6-7-13(11-14)30-18(19(21,22)23)20(24,25)32(27,28)29/h4-12,17-18H,3H2,1-2H3/q+1/p+1.
What are the key properties of ethyl-(1-methyl-3H-indol-1-ium-3-yl)-[3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]sulfanium?
ethyl-(1-methyl-3H-indol-1-ium-3-yl)-[3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]sulfanium has a molecular weight of 497.51 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-(1-methyl-3H-indol-1-ium-3-yl)-[3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]sulfanium is sourced from PubChem (CID 155601565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).