2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 4-methylbenzenesulfonate;oxolane

C27H28FNO6S2 — CID 157090802

IUPAC2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 4-methylbenzenesulfonate;oxolane
SMILESC1CCOC1.Cc1ccc(S(=O)(=O)OCCc2cccc3[nH]cc(S(=O)(=O)c4cccc(F)c4)c23)cc1
InChIInChI=1S/C23H20FNO5S2.C4H8O/c1-16-8-10-19(11-9-16)32(28,29)30-13-12-17-4-2-7-21-23(17)22(15-25-21)31(26,27)20-6-3-5-18(24)14-20;1-2-4-5-3-1/h2-11,14-15,25H,12-13H2,1H3;1-4H2
InChIKeyAEQFLGGWXBYINX-UHFFFAOYSA-N
MW545.65 g/mol
LogP5.19
Rot. Bonds7

About 2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 4-methylbenzenesulfonate;oxolane

2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 4-methylbenzenesulfonate;oxolane (PubChem CID 157090802) has the molecular formula C27H28FNO6S2 and a molecular weight of 545.65 g/mol. Its IUPAC name is 2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 4-methylbenzenesulfonate;oxolane.

Molecular Properties

Compound Name2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 4-methylbenzenesulfonate;oxolane
PubChem CID157090802
Molecular FormulaC27H28FNO6S2
Molecular Weight545.65 g/mol
Exact Mass545.13
IUPAC Name2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 4-methylbenzenesulfonate;oxolane
SMILESC1CCOC1.Cc1ccc(S(=O)(=O)OCCc2cccc3[nH]cc(S(=O)(=O)c4cccc(F)c4)c23)cc1
InChIInChI=1S/C23H20FNO5S2.C4H8O/c1-16-8-10-19(11-9-16)32(28,29)30-13-12-17-4-2-7-21-23(17)22(15-25-21)31(26,27)20-6-3-5-18(24)14-20;1-2-4-5-3-1/h2-11,14-15,25H,12-13H2,1H3;1-4H2
InChIKeyAEQFLGGWXBYINX-UHFFFAOYSA-N
XLogP5.19
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.65
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 4-methylbenzenesulfonate
CID 58955117
2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 2,4-dimethylbenzenesulfonate
CID 87542355
3-(benzenesulfonyl)-4-(3-chloropropyl)-1H-indole;3-[3-(benzenesulfonyl)-1H-indol-4-yl]propan-1-ol;3-[3-(benzenesulfonyl)-1H-indol-4-yl]propyl 4-methylbenzenesulfonate;methane;4-methylbenzenesulfonyl chloride
CID 162264368
2-[3-(benzenesulfonyl)-1H-indol-4-yl]ethoxy thiohypoiodite
CID 143514890
2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethanol;2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl 4-methylbenzenesulfonate
CID 158133431
N-[2-[3-(benzenesulfonyl)-2H-indazol-7-yl]ethyl]cyclopropanamine;2-[3-(benzenesulfonyl)-2H-indazol-7-yl]ethyl 4-methylbenzenesulfonate;cyclopropanamine;oxolane
CID 161040710
2-ethyl-3-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]-2-methylbutan-1-amine
CID 68698011
5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
CID 21424144
sodium;5-(2-azidoethyl)-3-(benzenesulfonyl)-1H-indole;2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl 4-methylbenzenesulfonate;azide
CID 159712206
2-(3-sulfanyl-1H-indol-6-yl)ethyl 4-methylbenzenesulfonate
CID 89112132
tert-butyl 5-fluoro-2-[5-(4-methylphenyl)sulfonyloxypentyl]benzoate
CID 166524823
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 4-methylbenzenesulfonate;oxolane?
The IUPAC name of 2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 4-methylbenzenesulfonate;oxolane (CID 157090802) is 2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 4-methylbenzenesulfonate;oxolane.
What is the SMILES notation for 2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 4-methylbenzenesulfonate;oxolane?
The canonical SMILES for 2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 4-methylbenzenesulfonate;oxolane is C1CCOC1.Cc1ccc(S(=O)(=O)OCCc2cccc3[nH]cc(S(=O)(=O)c4cccc(F)c4)c23)cc1.
What is the InChIKey of 2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 4-methylbenzenesulfonate;oxolane?
The InChIKey is AEQFLGGWXBYINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO5S2.C4H8O/c1-16-8-10-19(11-9-16)32(28,29)30-13-12-17-4-2-7-21-23(17)22(15-25-21)31(26,27)20-6-3-5-18(24)14-20;1-2-4-5-3-1/h2-11,14-15,25H,12-13H2,1H3;1-4H2.
What are the key properties of 2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 4-methylbenzenesulfonate;oxolane?
2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 4-methylbenzenesulfonate;oxolane has a molecular weight of 545.65 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 4-methylbenzenesulfonate;oxolane is sourced from PubChem (CID 157090802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).