2-(1-methylthiolan-1-yl)ethyl benzenesulfonate

C13H20O3S2 — CID 118426518

IUPAC2-(1-methylthiolan-1-yl)ethyl benzenesulfonate
SMILESCS1(CCOS(=O)(=O)c2ccccc2)CCCC1
InChIInChI=1S/C13H20O3S2/c1-17(10-5-6-11-17)12-9-16-18(14,15)13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-12H2,1H3
InChIKeyQXHDOXIHBPLJOR-UHFFFAOYSA-N
MW288.43 g/mol
LogP2.62
Rot. Bonds5

About 2-(1-methylthiolan-1-yl)ethyl benzenesulfonate

2-(1-methylthiolan-1-yl)ethyl benzenesulfonate (PubChem CID 118426518) has the molecular formula C13H20O3S2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 2-(1-methylthiolan-1-yl)ethyl benzenesulfonate.

Molecular Properties

Compound Name2-(1-methylthiolan-1-yl)ethyl benzenesulfonate
PubChem CID118426518
Molecular FormulaC13H20O3S2
Molecular Weight288.43 g/mol
Exact Mass288.09
IUPAC Name2-(1-methylthiolan-1-yl)ethyl benzenesulfonate
SMILESCS1(CCOS(=O)(=O)c2ccccc2)CCCC1
InChIInChI=1S/C13H20O3S2/c1-17(10-5-6-11-17)12-9-16-18(14,15)13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-12H2,1H3
InChIKeyQXHDOXIHBPLJOR-UHFFFAOYSA-N
XLogP2.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromoethyl benzenesulfonate
CID 3253796
CID 172684660
CID 172684660
CID 157196428
CID 157196428
CID 161209831
CID 161209831
2-propan-2-yloxyethyl benzenesulfonate
CID 141202169
CID 159146829
CID 159146829
CID 172858891
CID 172858891
hexadecyl benzenesulfonate
CID 5238354
azane;tetradecyl benzenesulfonate
CID 87099151
methylsulfinylmethane;prop-2-enyl benzenesulfonate
CID 174938509
CID 162312905
CID 162312905
3-trimethylsilylpropyl benzenesulfonate
CID 21102851

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylthiolan-1-yl)ethyl benzenesulfonate?
The IUPAC name of 2-(1-methylthiolan-1-yl)ethyl benzenesulfonate (CID 118426518) is 2-(1-methylthiolan-1-yl)ethyl benzenesulfonate.
What is the SMILES notation for 2-(1-methylthiolan-1-yl)ethyl benzenesulfonate?
The canonical SMILES for 2-(1-methylthiolan-1-yl)ethyl benzenesulfonate is CS1(CCOS(=O)(=O)c2ccccc2)CCCC1.
What is the InChIKey of 2-(1-methylthiolan-1-yl)ethyl benzenesulfonate?
The InChIKey is QXHDOXIHBPLJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S2/c1-17(10-5-6-11-17)12-9-16-18(14,15)13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-12H2,1H3.
What are the key properties of 2-(1-methylthiolan-1-yl)ethyl benzenesulfonate?
2-(1-methylthiolan-1-yl)ethyl benzenesulfonate has a molecular weight of 288.43 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylthiolan-1-yl)ethyl benzenesulfonate is sourced from PubChem (CID 118426518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).