3-ethylsulfonylpropyl 2-methylsulfonylethyl carbonate

C9H18O7S2 — CID 22979558

IUPAC3-ethylsulfonylpropyl 2-methylsulfonylethyl carbonate
SMILESCCS(=O)(=O)CCCOC(=O)OCCS(C)(=O)=O
InChIInChI=1S/C9H18O7S2/c1-3-18(13,14)7-4-5-15-9(10)16-6-8-17(2,11)12/h3-8H2,1-2H3
InChIKeyHDVDLEBKPQUXRW-UHFFFAOYSA-N
MW302.37 g/mol
LogP0.01
Rot. Bonds8

About 3-ethylsulfonylpropyl 2-methylsulfonylethyl carbonate

3-ethylsulfonylpropyl 2-methylsulfonylethyl carbonate (PubChem CID 22979558) has the molecular formula C9H18O7S2 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-ethylsulfonylpropyl 2-methylsulfonylethyl carbonate.

Molecular Properties

Compound Name3-ethylsulfonylpropyl 2-methylsulfonylethyl carbonate
PubChem CID22979558
Molecular FormulaC9H18O7S2
Molecular Weight302.37 g/mol
Exact Mass302.05
IUPAC Name3-ethylsulfonylpropyl 2-methylsulfonylethyl carbonate
SMILESCCS(=O)(=O)CCCOC(=O)OCCS(C)(=O)=O
InChIInChI=1S/C9H18O7S2/c1-3-18(13,14)7-4-5-15-9(10)16-6-8-17(2,11)12/h3-8H2,1-2H3
InChIKeyHDVDLEBKPQUXRW-UHFFFAOYSA-N
XLogP0.01
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonylpropyl 2-methylsulfonylethyl carbonate?
The IUPAC name of 3-ethylsulfonylpropyl 2-methylsulfonylethyl carbonate (CID 22979558) is 3-ethylsulfonylpropyl 2-methylsulfonylethyl carbonate.
What is the SMILES notation for 3-ethylsulfonylpropyl 2-methylsulfonylethyl carbonate?
The canonical SMILES for 3-ethylsulfonylpropyl 2-methylsulfonylethyl carbonate is CCS(=O)(=O)CCCOC(=O)OCCS(C)(=O)=O.
What is the InChIKey of 3-ethylsulfonylpropyl 2-methylsulfonylethyl carbonate?
The InChIKey is HDVDLEBKPQUXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O7S2/c1-3-18(13,14)7-4-5-15-9(10)16-6-8-17(2,11)12/h3-8H2,1-2H3.
What are the key properties of 3-ethylsulfonylpropyl 2-methylsulfonylethyl carbonate?
3-ethylsulfonylpropyl 2-methylsulfonylethyl carbonate has a molecular weight of 302.37 g/mol, XLogP of 0.01, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonylpropyl 2-methylsulfonylethyl carbonate is sourced from PubChem (CID 22979558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).