3-ethylsulfonyloxynonan-2-yl ethanesulfonate

C13H28O6S2 — CID 89440098

IUPAC3-ethylsulfonyloxynonan-2-yl ethanesulfonate
SMILESCCCCCCC(OS(=O)(=O)CC)C(C)OS(=O)(=O)CC
InChIInChI=1S/C13H28O6S2/c1-5-8-9-10-11-13(19-21(16,17)7-3)12(4)18-20(14,15)6-2/h12-13H,5-11H2,1-4H3
InChIKeyCMICYSYTYZOXMO-UHFFFAOYSA-N
MW344.50 g/mol
LogP2.45
Rot. Bonds12

About 3-ethylsulfonyloxynonan-2-yl ethanesulfonate

3-ethylsulfonyloxynonan-2-yl ethanesulfonate (PubChem CID 89440098) has the molecular formula C13H28O6S2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 3-ethylsulfonyloxynonan-2-yl ethanesulfonate.

Molecular Properties

Compound Name3-ethylsulfonyloxynonan-2-yl ethanesulfonate
PubChem CID89440098
Molecular FormulaC13H28O6S2
Molecular Weight344.50 g/mol
Exact Mass344.13
IUPAC Name3-ethylsulfonyloxynonan-2-yl ethanesulfonate
SMILESCCCCCCC(OS(=O)(=O)CC)C(C)OS(=O)(=O)CC
InChIInChI=1S/C13H28O6S2/c1-5-8-9-10-11-13(19-21(16,17)7-3)12(4)18-20(14,15)6-2/h12-13H,5-11H2,1-4H3
InChIKeyCMICYSYTYZOXMO-UHFFFAOYSA-N
XLogP2.45
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-sulfooxydecan-3-yl hydrogen sulfate
CID 21409613
3-hexylsulfonyloxypentan-2-yl hexane-1-sulfonate
CID 89440134
octan-2-yl ethanesulfonate
CID 89439714
heptan-2-yl ethanesulfonate
CID 89439773
sodium 1-ethylsulfonyloxytridecan-1-olate
CID 175221372
3-methylbutan-2-yl pentane-1-sulfonate
CID 89438992
2-methyldecan-3-yl hydrogen sulfate
CID 154505461
sodium 5-methylpentadecan-6-yl sulfate
CID 118576675
3-(trifluoromethylsulfonyloxy)heptan-2-yl trifluoromethanesulfonate
CID 89439711
3-methyltridecan-2-yl hydrogen sulfate
CID 134207540
7-hydroxyheptadecan-8-yl hydrogen sulfate
CID 158526306
sodium 1,1-dihydroxytridecan-2-yl sulfate
CID 177313755

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyloxynonan-2-yl ethanesulfonate?
The IUPAC name of 3-ethylsulfonyloxynonan-2-yl ethanesulfonate (CID 89440098) is 3-ethylsulfonyloxynonan-2-yl ethanesulfonate.
What is the SMILES notation for 3-ethylsulfonyloxynonan-2-yl ethanesulfonate?
The canonical SMILES for 3-ethylsulfonyloxynonan-2-yl ethanesulfonate is CCCCCCC(OS(=O)(=O)CC)C(C)OS(=O)(=O)CC.
What is the InChIKey of 3-ethylsulfonyloxynonan-2-yl ethanesulfonate?
The InChIKey is CMICYSYTYZOXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O6S2/c1-5-8-9-10-11-13(19-21(16,17)7-3)12(4)18-20(14,15)6-2/h12-13H,5-11H2,1-4H3.
What are the key properties of 3-ethylsulfonyloxynonan-2-yl ethanesulfonate?
3-ethylsulfonyloxynonan-2-yl ethanesulfonate has a molecular weight of 344.50 g/mol, XLogP of 2.45, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyloxynonan-2-yl ethanesulfonate is sourced from PubChem (CID 89440098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).