ethyl 3-oxohexane-1-sulfonate

C8H16O4S — CID 102166878

IUPACethyl 3-oxohexane-1-sulfonate
SMILESCCCC(=O)CCS(=O)(=O)OCC
InChIInChI=1S/C8H16O4S/c1-3-5-8(9)6-7-13(10,11)12-4-2/h3-7H2,1-2H3
InChIKeyNLRRNNNIGFZCJV-UHFFFAOYSA-N
MW208.28 g/mol
LogP1.11
Rot. Bonds7

About ethyl 3-oxohexane-1-sulfonate

ethyl 3-oxohexane-1-sulfonate (PubChem CID 102166878) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is ethyl 3-oxohexane-1-sulfonate.

Molecular Properties

Compound Nameethyl 3-oxohexane-1-sulfonate
PubChem CID102166878
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Nameethyl 3-oxohexane-1-sulfonate
SMILESCCCC(=O)CCS(=O)(=O)OCC
InChIInChI=1S/C8H16O4S/c1-3-5-8(9)6-7-13(10,11)12-4-2/h3-7H2,1-2H3
InChIKeyNLRRNNNIGFZCJV-UHFFFAOYSA-N
XLogP1.11
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3-oxohexane-1-sulfonate
CID 102166879
ethyl dodecane-1-sulfonate
CID 91372072
ethyl decane-1-sulfonate
CID 22672297
ethyl nonane-1-sulfonate
CID 152681372
amino 3-oxooctadecane-1-sulfonate
CID 174842227
4-ethoxysulfonylbutane-1-sulfonic acid
CID 123377726
azane;ethyl hexane-1-sulfonate
CID 174617270
ethyl 2-(dihydroxyamino)ethanesulfonate
CID 54311459
CID 175973653
CID 175973653
CID 153300959
CID 153300959
lithium 2-ethoxysulfonylethanesulfonate
CID 87764163
ethyl hydrogen sulfate;methyl butanoate
CID 87354898

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxohexane-1-sulfonate?
The IUPAC name of ethyl 3-oxohexane-1-sulfonate (CID 102166878) is ethyl 3-oxohexane-1-sulfonate.
What is the SMILES notation for ethyl 3-oxohexane-1-sulfonate?
The canonical SMILES for ethyl 3-oxohexane-1-sulfonate is CCCC(=O)CCS(=O)(=O)OCC.
What is the InChIKey of ethyl 3-oxohexane-1-sulfonate?
The InChIKey is NLRRNNNIGFZCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c1-3-5-8(9)6-7-13(10,11)12-4-2/h3-7H2,1-2H3.
What are the key properties of ethyl 3-oxohexane-1-sulfonate?
ethyl 3-oxohexane-1-sulfonate has a molecular weight of 208.28 g/mol, XLogP of 1.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxohexane-1-sulfonate is sourced from PubChem (CID 102166878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).