(4-ethyloxan-4-yl) ethanesulfonate

C9H18O4S — CID 174996997

IUPAC(4-ethyloxan-4-yl) ethanesulfonate
SMILESCCC1(OS(=O)(=O)CC)CCOCC1
InChIInChI=1S/C9H18O4S/c1-3-9(5-7-12-8-6-9)13-14(10,11)4-2/h3-8H2,1-2H3
InChIKeyKDNSXEYMMPYAEZ-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.31
Rot. Bonds4

About (4-ethyloxan-4-yl) ethanesulfonate

(4-ethyloxan-4-yl) ethanesulfonate (PubChem CID 174996997) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is (4-ethyloxan-4-yl) ethanesulfonate.

Molecular Properties

Compound Name(4-ethyloxan-4-yl) ethanesulfonate
PubChem CID174996997
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name(4-ethyloxan-4-yl) ethanesulfonate
SMILESCCC1(OS(=O)(=O)CC)CCOCC1
InChIInChI=1S/C9H18O4S/c1-3-9(5-7-12-8-6-9)13-14(10,11)4-2/h3-8H2,1-2H3
InChIKeyKDNSXEYMMPYAEZ-UHFFFAOYSA-N
XLogP1.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.31
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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Frequently Asked Questions

What is the IUPAC name of (4-ethyloxan-4-yl) ethanesulfonate?
The IUPAC name of (4-ethyloxan-4-yl) ethanesulfonate (CID 174996997) is (4-ethyloxan-4-yl) ethanesulfonate.
What is the SMILES notation for (4-ethyloxan-4-yl) ethanesulfonate?
The canonical SMILES for (4-ethyloxan-4-yl) ethanesulfonate is CCC1(OS(=O)(=O)CC)CCOCC1.
What is the InChIKey of (4-ethyloxan-4-yl) ethanesulfonate?
The InChIKey is KDNSXEYMMPYAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-3-9(5-7-12-8-6-9)13-14(10,11)4-2/h3-8H2,1-2H3.
What are the key properties of (4-ethyloxan-4-yl) ethanesulfonate?
(4-ethyloxan-4-yl) ethanesulfonate has a molecular weight of 222.31 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyloxan-4-yl) ethanesulfonate is sourced from PubChem (CID 174996997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).