phenyl 2-(1H-indol-5-yl)ethanesulfonate

C16H15NO3S — CID 87692808

IUPACphenyl 2-(1H-indol-5-yl)ethanesulfonate
SMILESO=S(=O)(CCc1ccc2[nH]ccc2c1)Oc1ccccc1
InChIInChI=1S/C16H15NO3S/c18-21(19,20-15-4-2-1-3-5-15)11-9-13-6-7-16-14(12-13)8-10-17-16/h1-8,10,12,17H,9,11H2
InChIKeySZAWIGRRDSCFHK-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.12
Rot. Bonds5

About phenyl 2-(1H-indol-5-yl)ethanesulfonate

phenyl 2-(1H-indol-5-yl)ethanesulfonate (PubChem CID 87692808) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is phenyl 2-(1H-indol-5-yl)ethanesulfonate.

Molecular Properties

Compound Namephenyl 2-(1H-indol-5-yl)ethanesulfonate
PubChem CID87692808
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Namephenyl 2-(1H-indol-5-yl)ethanesulfonate
SMILESO=S(=O)(CCc1ccc2[nH]ccc2c1)Oc1ccccc1
InChIInChI=1S/C16H15NO3S/c18-21(19,20-15-4-2-1-3-5-15)11-9-13-6-7-16-14(12-13)8-10-17-16/h1-8,10,12,17H,9,11H2
InChIKeySZAWIGRRDSCFHK-UHFFFAOYSA-N
XLogP3.12
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 phenyl 2-(1H-indol-5-yl)ethanesulfonate?
The IUPAC name of phenyl 2-(1H-indol-5-yl)ethanesulfonate (CID 87692808) is phenyl 2-(1H-indol-5-yl)ethanesulfonate.
What is the SMILES notation for phenyl 2-(1H-indol-5-yl)ethanesulfonate?
The canonical SMILES for phenyl 2-(1H-indol-5-yl)ethanesulfonate is O=S(=O)(CCc1ccc2[nH]ccc2c1)Oc1ccccc1.
What is the InChIKey of phenyl 2-(1H-indol-5-yl)ethanesulfonate?
The InChIKey is SZAWIGRRDSCFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c18-21(19,20-15-4-2-1-3-5-15)11-9-13-6-7-16-14(12-13)8-10-17-16/h1-8,10,12,17H,9,11H2.
What are the key properties of phenyl 2-(1H-indol-5-yl)ethanesulfonate?
phenyl 2-(1H-indol-5-yl)ethanesulfonate has a molecular weight of 301.37 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(1H-indol-5-yl)ethanesulfonate is sourced from PubChem (CID 87692808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).