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

C23H20FNO5S2 — CID 58955117

IUPAC2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2cccc3[nH]cc(S(=O)(=O)c4cccc(F)c4)c23)cc1
InChIInChI=1S/C23H20FNO5S2/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/h2-11,14-15,25H,12-13H2,1H3
InChIKeyHZDUYUUIAOIVTI-UHFFFAOYSA-N
MW473.55 g/mol
LogP4.40
Rot. Bonds7

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

2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 58955117) has the molecular formula C23H20FNO5S2 and a molecular weight of 473.55 g/mol. Its IUPAC name is 2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 4-methylbenzenesulfonate
PubChem CID58955117
Molecular FormulaC23H20FNO5S2
Molecular Weight473.55 g/mol
Exact Mass473.08
IUPAC Name2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2cccc3[nH]cc(S(=O)(=O)c4cccc(F)c4)c23)cc1
InChIInChI=1S/C23H20FNO5S2/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/h2-11,14-15,25H,12-13H2,1H3
InChIKeyHZDUYUUIAOIVTI-UHFFFAOYSA-N
XLogP4.40
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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;oxolane
CID 157090802
2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 2,4-dimethylbenzenesulfonate
CID 87542355
N-[2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl]-2-methylpropan-1-amine
CID 24860598
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
2-ethyl-3-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]-2-methylbutan-1-amine
CID 68698011
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
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
CID 21424144
tert-butyl 5-fluoro-2-[5-(4-methylphenyl)sulfonyloxypentyl]benzoate
CID 166524823

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 4-methylbenzenesulfonate (CID 58955117) is 2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 4-methylbenzenesulfonate is 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?
The InChIKey is HZDUYUUIAOIVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO5S2/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/h2-11,14-15,25H,12-13H2,1H3.
What are the key properties of 2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 4-methylbenzenesulfonate?
2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 473.55 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 58955117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).