2-oxo-2-(4-prop-2-enoyloxycyclohexyl)oxyethanesulfonic acid

C11H16O7S — CID 166816239

IUPAC2-oxo-2-(4-prop-2-enoyloxycyclohexyl)oxyethanesulfonic acid
SMILESC=CC(=O)OC1CCC(OC(=O)CS(=O)(=O)O)CC1
InChIInChI=1S/C11H16O7S/c1-2-10(12)17-8-3-5-9(6-4-8)18-11(13)7-19(14,15)16/h2,8-9H,1,3-7H2,(H,14,15,16)
InChIKeyITWFIEUSMRZSBE-UHFFFAOYSA-N
MW292.31 g/mol
LogP0.46
Rot. Bonds5

About 2-oxo-2-(4-prop-2-enoyloxycyclohexyl)oxyethanesulfonic acid

2-oxo-2-(4-prop-2-enoyloxycyclohexyl)oxyethanesulfonic acid (PubChem CID 166816239) has the molecular formula C11H16O7S and a molecular weight of 292.31 g/mol. Its IUPAC name is 2-oxo-2-(4-prop-2-enoyloxycyclohexyl)oxyethanesulfonic acid.

Molecular Properties

Compound Name2-oxo-2-(4-prop-2-enoyloxycyclohexyl)oxyethanesulfonic acid
PubChem CID166816239
Molecular FormulaC11H16O7S
Molecular Weight292.31 g/mol
Exact Mass292.06
IUPAC Name2-oxo-2-(4-prop-2-enoyloxycyclohexyl)oxyethanesulfonic acid
SMILESC=CC(=O)OC1CCC(OC(=O)CS(=O)(=O)O)CC1
InChIInChI=1S/C11H16O7S/c1-2-10(12)17-8-3-5-9(6-4-8)18-11(13)7-19(14,15)16/h2,8-9H,1,3-7H2,(H,14,15,16)
InChIKeyITWFIEUSMRZSBE-UHFFFAOYSA-N
XLogP0.46
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-(4-prop-2-enoyloxycyclohexyl)oxyethanesulfonic acid?
The IUPAC name of 2-oxo-2-(4-prop-2-enoyloxycyclohexyl)oxyethanesulfonic acid (CID 166816239) is 2-oxo-2-(4-prop-2-enoyloxycyclohexyl)oxyethanesulfonic acid.
What is the SMILES notation for 2-oxo-2-(4-prop-2-enoyloxycyclohexyl)oxyethanesulfonic acid?
The canonical SMILES for 2-oxo-2-(4-prop-2-enoyloxycyclohexyl)oxyethanesulfonic acid is C=CC(=O)OC1CCC(OC(=O)CS(=O)(=O)O)CC1.
What is the InChIKey of 2-oxo-2-(4-prop-2-enoyloxycyclohexyl)oxyethanesulfonic acid?
The InChIKey is ITWFIEUSMRZSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O7S/c1-2-10(12)17-8-3-5-9(6-4-8)18-11(13)7-19(14,15)16/h2,8-9H,1,3-7H2,(H,14,15,16).
What are the key properties of 2-oxo-2-(4-prop-2-enoyloxycyclohexyl)oxyethanesulfonic acid?
2-oxo-2-(4-prop-2-enoyloxycyclohexyl)oxyethanesulfonic acid has a molecular weight of 292.31 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-(4-prop-2-enoyloxycyclohexyl)oxyethanesulfonic acid is sourced from PubChem (CID 166816239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).