(2-ethylphenyl) ethanesulfonate

C10H14O3S — CID 141068945

IUPAC(2-ethylphenyl) ethanesulfonate
SMILESCCc1ccccc1OS(=O)(=O)CC
InChIInChI=1S/C10H14O3S/c1-3-9-7-5-6-8-10(9)13-14(11,12)4-2/h5-8H,3-4H2,1-2H3
InChIKeyARWMPPRIQLOVCF-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.98
Rot. Bonds4

About (2-ethylphenyl) ethanesulfonate

(2-ethylphenyl) ethanesulfonate (PubChem CID 141068945) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is (2-ethylphenyl) ethanesulfonate.

Molecular Properties

Compound Name(2-ethylphenyl) ethanesulfonate
PubChem CID141068945
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Name(2-ethylphenyl) ethanesulfonate
SMILESCCc1ccccc1OS(=O)(=O)CC
InChIInChI=1S/C10H14O3S/c1-3-9-7-5-6-8-10(9)13-14(11,12)4-2/h5-8H,3-4H2,1-2H3
InChIKeyARWMPPRIQLOVCF-UHFFFAOYSA-N
XLogP1.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.98
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-(aminomethyl)phenyl] ethanesulfonate;prop-2-enamide
CID 174843523
(2-formylphenyl) ethanesulfonate
CID 142982567
CID 70628268
CID 70628268
(2-octadecylphenyl) iodomethanesulfonate
CID 174582605
(2-propylphenyl) hydrogen sulfate
CID 22461372
2-(2-ethylphenoxy)ethyl methanesulfonate
CID 19809138
(2-ethylphenoxy)-methylphosphane
CID 142904661
1-ethyl-2-(trioxidanyl)benzene
CID 54124310
(2-ethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
CID 7475269
sodium;(2-chlorophenyl) propane-1-sulfonate;hydride
CID 175539061
1-ethyl-2-(2-propylsulfonylethoxy)benzene
CID 106732626
(2-propylphenyl) benzenesulfonate
CID 19966677

Frequently Asked Questions

What is the IUPAC name of (2-ethylphenyl) ethanesulfonate?
The IUPAC name of (2-ethylphenyl) ethanesulfonate (CID 141068945) is (2-ethylphenyl) ethanesulfonate.
What is the SMILES notation for (2-ethylphenyl) ethanesulfonate?
The canonical SMILES for (2-ethylphenyl) ethanesulfonate is CCc1ccccc1OS(=O)(=O)CC.
What is the InChIKey of (2-ethylphenyl) ethanesulfonate?
The InChIKey is ARWMPPRIQLOVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S/c1-3-9-7-5-6-8-10(9)13-14(11,12)4-2/h5-8H,3-4H2,1-2H3.
What are the key properties of (2-ethylphenyl) ethanesulfonate?
(2-ethylphenyl) ethanesulfonate has a molecular weight of 214.29 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylphenyl) ethanesulfonate is sourced from PubChem (CID 141068945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).