2-ethylsulfonyloxybutyl ethanesulfonate

C8H18O6S2 — CID 87128194

IUPAC2-ethylsulfonyloxybutyl ethanesulfonate
SMILESCCC(COS(=O)(=O)CC)OS(=O)(=O)CC
InChIInChI=1S/C8H18O6S2/c1-4-8(14-16(11,12)6-3)7-13-15(9,10)5-2/h8H,4-7H2,1-3H3
InChIKeyPYNGDOKCLYEMJS-UHFFFAOYSA-N
MW274.36 g/mol
LogP0.50
Rot. Bonds8

About 2-ethylsulfonyloxybutyl ethanesulfonate

2-ethylsulfonyloxybutyl ethanesulfonate (PubChem CID 87128194) has the molecular formula C8H18O6S2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-ethylsulfonyloxybutyl ethanesulfonate.

Molecular Properties

Compound Name2-ethylsulfonyloxybutyl ethanesulfonate
PubChem CID87128194
Molecular FormulaC8H18O6S2
Molecular Weight274.36 g/mol
Exact Mass274.05
IUPAC Name2-ethylsulfonyloxybutyl ethanesulfonate
SMILESCCC(COS(=O)(=O)CC)OS(=O)(=O)CC
InChIInChI=1S/C8H18O6S2/c1-4-8(14-16(11,12)6-3)7-13-15(9,10)5-2/h8H,4-7H2,1-3H3
InChIKeyPYNGDOKCLYEMJS-UHFFFAOYSA-N
XLogP0.50
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis(propylsulfonyloxy)propyl propane-1-sulfonate
CID 21102706
2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)butyl 1,1,2,2,2-pentafluoroethanesulfonate
CID 87128082
7,8-bis(propylsulfonyloxy)octyl propane-1-sulfonate
CID 21102747
dihexan-3-yl methanedisulfonate
CID 89482939
2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate
CID 11112108
2-propan-2-yloxybutyl methanesulfonate
CID 160973482
pentan-3-yl propyl sulfate
CID 174914441
azanium pentan-3-yl sulfate
CID 141001545
sodium;dihydroxymethyl ethanesulfonate;hydride
CID 174433605
3-ethylsulfonyloxypropyl ethanesulfonate
CID 87127972
3-methylbutyl ethanesulfonate
CID 139845432
dihexan-3-yl sulfate
CID 19695163

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyloxybutyl ethanesulfonate?
The IUPAC name of 2-ethylsulfonyloxybutyl ethanesulfonate (CID 87128194) is 2-ethylsulfonyloxybutyl ethanesulfonate.
What is the SMILES notation for 2-ethylsulfonyloxybutyl ethanesulfonate?
The canonical SMILES for 2-ethylsulfonyloxybutyl ethanesulfonate is CCC(COS(=O)(=O)CC)OS(=O)(=O)CC.
What is the InChIKey of 2-ethylsulfonyloxybutyl ethanesulfonate?
The InChIKey is PYNGDOKCLYEMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O6S2/c1-4-8(14-16(11,12)6-3)7-13-15(9,10)5-2/h8H,4-7H2,1-3H3.
What are the key properties of 2-ethylsulfonyloxybutyl ethanesulfonate?
2-ethylsulfonyloxybutyl ethanesulfonate has a molecular weight of 274.36 g/mol, XLogP of 0.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyloxybutyl ethanesulfonate is sourced from PubChem (CID 87128194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).