(3-ethoxy-3-ethoxysulfonylpropyl)sulfonyl formate

C8H16O8S2 — CID 174790831

IUPAC(3-ethoxy-3-ethoxysulfonylpropyl)sulfonyl formate
SMILESCCOC(CCS(=O)(=O)OC=O)S(=O)(=O)OCC
InChIInChI=1S/C8H16O8S2/c1-3-14-8(18(12,13)15-4-2)5-6-17(10,11)16-7-9/h7-8H,3-6H2,1-2H3
InChIKeyMVSZIBZINDVQSN-UHFFFAOYSA-N
MW304.34 g/mol
LogP-0.39
Rot. Bonds10

About (3-ethoxy-3-ethoxysulfonylpropyl)sulfonyl formate

(3-ethoxy-3-ethoxysulfonylpropyl)sulfonyl formate (PubChem CID 174790831) has the molecular formula C8H16O8S2 and a molecular weight of 304.34 g/mol. Its IUPAC name is (3-ethoxy-3-ethoxysulfonylpropyl)sulfonyl formate.

Molecular Properties

Compound Name(3-ethoxy-3-ethoxysulfonylpropyl)sulfonyl formate
PubChem CID174790831
Molecular FormulaC8H16O8S2
Molecular Weight304.34 g/mol
Exact Mass304.03
IUPAC Name(3-ethoxy-3-ethoxysulfonylpropyl)sulfonyl formate
SMILESCCOC(CCS(=O)(=O)OC=O)S(=O)(=O)OCC
InChIInChI=1S/C8H16O8S2/c1-3-14-8(18(12,13)15-4-2)5-6-17(10,11)16-7-9/h7-8H,3-6H2,1-2H3
InChIKeyMVSZIBZINDVQSN-UHFFFAOYSA-N
XLogP-0.39
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

propylsulfonyl formate
CID 87151772
3,6-dihydroxyhex-4-ynylsulfonyl formate
CID 87347404
bis(1-ethoxysulfonylethyl) pentane-1,5-disulfonate
CID 122601171
lithium 2-ethoxysulfonylethanesulfonate
CID 87764163
3,3-diethoxy-N-(2-methylsulfonylethyl)propan-1-amine
CID 81095221
ethyl methanesulfonate;hydrofluoride
CID 174826290
diethyl 2-oxopropane-1,1-disulfonate
CID 54481562
1-ethoxysulfonylethanesulfonic acid
CID 87494252
ethyl tricosa-1,22-diene-12-sulfonate
CID 101474385
amino formate;ethyl hydrogen sulfate
CID 174576727
(2R)-2-ethoxy-3-methylbutanal
CID 124526091
3-ethoxybutane-1-sulfonic acid
CID 89375212

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-3-ethoxysulfonylpropyl)sulfonyl formate?
The IUPAC name of (3-ethoxy-3-ethoxysulfonylpropyl)sulfonyl formate (CID 174790831) is (3-ethoxy-3-ethoxysulfonylpropyl)sulfonyl formate.
What is the SMILES notation for (3-ethoxy-3-ethoxysulfonylpropyl)sulfonyl formate?
The canonical SMILES for (3-ethoxy-3-ethoxysulfonylpropyl)sulfonyl formate is CCOC(CCS(=O)(=O)OC=O)S(=O)(=O)OCC.
What is the InChIKey of (3-ethoxy-3-ethoxysulfonylpropyl)sulfonyl formate?
The InChIKey is MVSZIBZINDVQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O8S2/c1-3-14-8(18(12,13)15-4-2)5-6-17(10,11)16-7-9/h7-8H,3-6H2,1-2H3.
What are the key properties of (3-ethoxy-3-ethoxysulfonylpropyl)sulfonyl formate?
(3-ethoxy-3-ethoxysulfonylpropyl)sulfonyl formate has a molecular weight of 304.34 g/mol, XLogP of -0.39, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-3-ethoxysulfonylpropyl)sulfonyl formate is sourced from PubChem (CID 174790831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).