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

C24H22FNO5S2 — CID 87542355

IUPAC2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 2,4-dimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2cccc3[nH]cc(S(=O)(=O)c4cccc(F)c4)c23)c(C)c1
InChIInChI=1S/C24H22FNO5S2/c1-16-9-10-22(17(2)13-16)33(29,30)31-12-11-18-5-3-8-21-24(18)23(15-26-21)32(27,28)20-7-4-6-19(25)14-20/h3-10,13-15,26H,11-12H2,1-2H3
InChIKeyHYPLHZFVSBPJLJ-UHFFFAOYSA-N
MW487.57 g/mol
LogP4.70
Rot. Bonds7

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

2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 2,4-dimethylbenzenesulfonate (PubChem CID 87542355) has the molecular formula C24H22FNO5S2 and a molecular weight of 487.57 g/mol. Its IUPAC name is 2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 2,4-dimethylbenzenesulfonate.

Molecular Properties

Compound Name2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 2,4-dimethylbenzenesulfonate
PubChem CID87542355
Molecular FormulaC24H22FNO5S2
Molecular Weight487.57 g/mol
Exact Mass487.09
IUPAC Name2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 2,4-dimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2cccc3[nH]cc(S(=O)(=O)c4cccc(F)c4)c23)c(C)c1
InChIInChI=1S/C24H22FNO5S2/c1-16-9-10-22(17(2)13-16)33(29,30)31-12-11-18-5-3-8-21-24(18)23(15-26-21)32(27,28)20-7-4-6-19(25)14-20/h3-10,13-15,26H,11-12H2,1-2H3
InChIKeyHYPLHZFVSBPJLJ-UHFFFAOYSA-N
XLogP4.70
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 54.70
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 2,4-dimethylbenzenesulfonate?
The IUPAC name of 2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 2,4-dimethylbenzenesulfonate (CID 87542355) is 2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 2,4-dimethylbenzenesulfonate.
What is the SMILES notation for 2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 2,4-dimethylbenzenesulfonate?
The canonical SMILES for 2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 2,4-dimethylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCc2cccc3[nH]cc(S(=O)(=O)c4cccc(F)c4)c23)c(C)c1.
What is the InChIKey of 2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 2,4-dimethylbenzenesulfonate?
The InChIKey is HYPLHZFVSBPJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO5S2/c1-16-9-10-22(17(2)13-16)33(29,30)31-12-11-18-5-3-8-21-24(18)23(15-26-21)32(27,28)20-7-4-6-19(25)14-20/h3-10,13-15,26H,11-12H2,1-2H3.
What are the key properties of 2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 2,4-dimethylbenzenesulfonate?
2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 2,4-dimethylbenzenesulfonate has a molecular weight of 487.57 g/mol, XLogP of 4.70, 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 2,4-dimethylbenzenesulfonate is sourced from PubChem (CID 87542355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).