2-(1-benzothiophen-3-yl)ethyl 4-methylbenzenesulfonate

C17H16O3S2 — CID 59987057

IUPAC2-(1-benzothiophen-3-yl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2csc3ccccc23)cc1
InChIInChI=1S/C17H16O3S2/c1-13-6-8-15(9-7-13)22(18,19)20-11-10-14-12-21-17-5-3-2-4-16(14)17/h2-9,12H,10-11H2,1H3
InChIKeyKZRAFEYWDGXJJN-UHFFFAOYSA-N
MW332.45 g/mol
LogP4.16
Rot. Bonds5

About 2-(1-benzothiophen-3-yl)ethyl 4-methylbenzenesulfonate

2-(1-benzothiophen-3-yl)ethyl 4-methylbenzenesulfonate (PubChem CID 59987057) has the molecular formula C17H16O3S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)ethyl 4-methylbenzenesulfonate
PubChem CID59987057
Molecular FormulaC17H16O3S2
Molecular Weight332.45 g/mol
Exact Mass332.05
IUPAC Name2-(1-benzothiophen-3-yl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2csc3ccccc23)cc1
InChIInChI=1S/C17H16O3S2/c1-13-6-8-15(9-7-13)22(18,19)20-11-10-14-12-21-17-5-3-2-4-16(14)17/h2-9,12H,10-11H2,1H3
InChIKeyKZRAFEYWDGXJJN-UHFFFAOYSA-N
XLogP4.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1-benzothiophen-3-yl)ethyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
3-(1-methylindol-3-yl)propyl 4-methylbenzenesulfonate
CID 19979348
2-[2-(2-methoxyphenyl)ethoxy]ethyl 4-methylbenzenesulfonate
CID 86609999
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
2-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
CID 11460554
(2-methylphenyl)methyl 4-methylbenzenesulfonate
CID 22244921
2-diphenylphosphanylethyl 4-methylbenzenesulfonate
CID 174426962
2-anilinoethyl 4-methylbenzenesulfonate
CID 6366279
3-trityloxypropyl 4-methylbenzenesulfonate
CID 24824425
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(1-benzothiophen-3-yl)ethyl 4-methylbenzenesulfonate (CID 59987057) is 2-(1-benzothiophen-3-yl)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(1-benzothiophen-3-yl)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCc2csc3ccccc23)cc1.
What is the InChIKey of 2-(1-benzothiophen-3-yl)ethyl 4-methylbenzenesulfonate?
The InChIKey is KZRAFEYWDGXJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S2/c1-13-6-8-15(9-7-13)22(18,19)20-11-10-14-12-21-17-5-3-2-4-16(14)17/h2-9,12H,10-11H2,1H3.
What are the key properties of 2-(1-benzothiophen-3-yl)ethyl 4-methylbenzenesulfonate?
2-(1-benzothiophen-3-yl)ethyl 4-methylbenzenesulfonate has a molecular weight of 332.45 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 59987057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).