heptan-2-yl ethanesulfonate

C9H20O3S — CID 89439773

IUPACheptan-2-yl ethanesulfonate
SMILESCCCCCC(C)OS(=O)(=O)CC
InChIInChI=1S/C9H20O3S/c1-4-6-7-8-9(3)12-13(10,11)5-2/h9H,4-8H2,1-3H3
InChIKeyOZOOWSMZTHPFFA-UHFFFAOYSA-N
MW208.32 g/mol
LogP2.32
Rot. Bonds7

About heptan-2-yl ethanesulfonate

heptan-2-yl ethanesulfonate (PubChem CID 89439773) has the molecular formula C9H20O3S and a molecular weight of 208.32 g/mol. Its IUPAC name is heptan-2-yl ethanesulfonate.

Molecular Properties

Compound Nameheptan-2-yl ethanesulfonate
PubChem CID89439773
Molecular FormulaC9H20O3S
Molecular Weight208.32 g/mol
Exact Mass208.11
IUPAC Nameheptan-2-yl ethanesulfonate
SMILESCCCCCC(C)OS(=O)(=O)CC
InChIInChI=1S/C9H20O3S/c1-4-6-7-8-9(3)12-13(10,11)5-2/h9H,4-8H2,1-3H3
InChIKeyOZOOWSMZTHPFFA-UHFFFAOYSA-N
XLogP2.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.32
LogP ≤ 52.32
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

octan-2-yl ethanesulfonate
CID 89439714
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
azanium dodecan-2-yl sulfate
CID 141333110
potassium octan-2-yl sulfate
CID 101286744
3-ethylsulfonyloxynonan-2-yl ethanesulfonate
CID 89440098
[(2R)-octan-2-yl]oxy-octyl-oxo-sulfanylidene-λ6-sulfane
CID 124674172
N-dodecan-2-yloxysulfonylcarbamate
CID 19796839
sodium 1-ethylsulfonyloxytridecan-1-olate
CID 175221372
2-nitrosulfonyloxyoctane
CID 174611671
hexan-2-yl iodo sulfate
CID 146320800

Frequently Asked Questions

What is the IUPAC name of heptan-2-yl ethanesulfonate?
The IUPAC name of heptan-2-yl ethanesulfonate (CID 89439773) is heptan-2-yl ethanesulfonate.
What is the SMILES notation for heptan-2-yl ethanesulfonate?
The canonical SMILES for heptan-2-yl ethanesulfonate is CCCCCC(C)OS(=O)(=O)CC.
What is the InChIKey of heptan-2-yl ethanesulfonate?
The InChIKey is OZOOWSMZTHPFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3S/c1-4-6-7-8-9(3)12-13(10,11)5-2/h9H,4-8H2,1-3H3.
What are the key properties of heptan-2-yl ethanesulfonate?
heptan-2-yl ethanesulfonate has a molecular weight of 208.32 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-2-yl ethanesulfonate is sourced from PubChem (CID 89439773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).