[4,4-bis(ethoxymethyl)cyclohexyl] methanesulfonate

C13H26O5S — CID 169303768

IUPAC[4,4-bis(ethoxymethyl)cyclohexyl] methanesulfonate
SMILESCCOCC1(COCC)CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C13H26O5S/c1-4-16-10-13(11-17-5-2)8-6-12(7-9-13)18-19(3,14)15/h12H,4-11H2,1-3H3
InChIKeyDTMBISASMKIFSR-UHFFFAOYSA-N
MW294.41 g/mol
LogP1.96
Rot. Bonds8

About [4,4-bis(ethoxymethyl)cyclohexyl] methanesulfonate

[4,4-bis(ethoxymethyl)cyclohexyl] methanesulfonate (PubChem CID 169303768) has the molecular formula C13H26O5S and a molecular weight of 294.41 g/mol. Its IUPAC name is [4,4-bis(ethoxymethyl)cyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[4,4-bis(ethoxymethyl)cyclohexyl] methanesulfonate
PubChem CID169303768
Molecular FormulaC13H26O5S
Molecular Weight294.41 g/mol
Exact Mass294.15
IUPAC Name[4,4-bis(ethoxymethyl)cyclohexyl] methanesulfonate
SMILESCCOCC1(COCC)CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C13H26O5S/c1-4-16-10-13(11-17-5-2)8-6-12(7-9-13)18-19(3,14)15/h12H,4-11H2,1-3H3
InChIKeyDTMBISASMKIFSR-UHFFFAOYSA-N
XLogP1.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [4,4-bis(ethoxymethyl)cyclohexyl] methanesulfonate?
The IUPAC name of [4,4-bis(ethoxymethyl)cyclohexyl] methanesulfonate (CID 169303768) is [4,4-bis(ethoxymethyl)cyclohexyl] methanesulfonate.
What is the SMILES notation for [4,4-bis(ethoxymethyl)cyclohexyl] methanesulfonate?
The canonical SMILES for [4,4-bis(ethoxymethyl)cyclohexyl] methanesulfonate is CCOCC1(COCC)CCC(OS(C)(=O)=O)CC1.
What is the InChIKey of [4,4-bis(ethoxymethyl)cyclohexyl] methanesulfonate?
The InChIKey is DTMBISASMKIFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O5S/c1-4-16-10-13(11-17-5-2)8-6-12(7-9-13)18-19(3,14)15/h12H,4-11H2,1-3H3.
What are the key properties of [4,4-bis(ethoxymethyl)cyclohexyl] methanesulfonate?
[4,4-bis(ethoxymethyl)cyclohexyl] methanesulfonate has a molecular weight of 294.41 g/mol, XLogP of 1.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-bis(ethoxymethyl)cyclohexyl] methanesulfonate is sourced from PubChem (CID 169303768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).