octan-2-yl ethanesulfonate

C10H22O3S — CID 89439714

IUPACoctan-2-yl ethanesulfonate
SMILESCCCCCCC(C)OS(=O)(=O)CC
InChIInChI=1S/C10H22O3S/c1-4-6-7-8-9-10(3)13-14(11,12)5-2/h10H,4-9H2,1-3H3
InChIKeyDKSPGEPFYFNICS-UHFFFAOYSA-N
MW222.35 g/mol
LogP2.71
Rot. Bonds8

About octan-2-yl ethanesulfonate

octan-2-yl ethanesulfonate (PubChem CID 89439714) has the molecular formula C10H22O3S and a molecular weight of 222.35 g/mol. Its IUPAC name is octan-2-yl ethanesulfonate.

Molecular Properties

Compound Nameoctan-2-yl ethanesulfonate
PubChem CID89439714
Molecular FormulaC10H22O3S
Molecular Weight222.35 g/mol
Exact Mass222.13
IUPAC Nameoctan-2-yl ethanesulfonate
SMILESCCCCCCC(C)OS(=O)(=O)CC
InChIInChI=1S/C10H22O3S/c1-4-6-7-8-9-10(3)13-14(11,12)5-2/h10H,4-9H2,1-3H3
InChIKeyDKSPGEPFYFNICS-UHFFFAOYSA-N
XLogP2.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

heptan-2-yl ethanesulfonate
CID 89439773
trimethyl(3-octan-2-yloxysulfonylpropyl)azanium iodide
CID 134881010
[(2R)-dodecan-2-yl] hydrogen sulfate
CID 101191211
[(2R)-hexadecan-2-yl]oxy-methyl-oxo-sulfanylidene-λ6-sulfane
CID 124524473
potassium octan-2-yl sulfate
CID 101286744
azanium dodecan-2-yl sulfate
CID 141333110
3-ethylsulfonyloxynonan-2-yl ethanesulfonate
CID 89440098
[(2R)-octan-2-yl]oxy-octyl-oxo-sulfanylidene-λ6-sulfane
CID 124674172
sodium 1-ethylsulfonyloxytridecan-1-olate
CID 175221372
2-nitrosulfonyloxyoctane
CID 174611671
N-dodecan-2-yloxysulfonylcarbamate
CID 19796839
nonadecan-2-yl benzenesulfonate
CID 140728103

Frequently Asked Questions

What is the IUPAC name of octan-2-yl ethanesulfonate?
The IUPAC name of octan-2-yl ethanesulfonate (CID 89439714) is octan-2-yl ethanesulfonate.
What is the SMILES notation for octan-2-yl ethanesulfonate?
The canonical SMILES for octan-2-yl ethanesulfonate is CCCCCCC(C)OS(=O)(=O)CC.
What is the InChIKey of octan-2-yl ethanesulfonate?
The InChIKey is DKSPGEPFYFNICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O3S/c1-4-6-7-8-9-10(3)13-14(11,12)5-2/h10H,4-9H2,1-3H3.
What are the key properties of octan-2-yl ethanesulfonate?
octan-2-yl ethanesulfonate has a molecular weight of 222.35 g/mol, XLogP of 2.71, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl ethanesulfonate is sourced from PubChem (CID 89439714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).