3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propane-1-sulfonyl chloride

C9H19ClO4S — CID 112590328

IUPAC3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propane-1-sulfonyl chloride
SMILESCC(C)(C)OCCOCCCS(=O)(=O)Cl
InChIInChI=1S/C9H19ClO4S/c1-9(2,3)14-7-6-13-5-4-8-15(10,11)12/h4-8H2,1-3H3
InChIKeyRQEPNPLRBIJKPO-UHFFFAOYSA-N
MW258.77 g/mol
LogP1.78
Rot. Bonds7

About 3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propane-1-sulfonyl chloride

3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propane-1-sulfonyl chloride (PubChem CID 112590328) has the molecular formula C9H19ClO4S and a molecular weight of 258.77 g/mol. Its IUPAC name is 3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propane-1-sulfonyl chloride.

Molecular Properties

Compound Name3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propane-1-sulfonyl chloride
PubChem CID112590328
Molecular FormulaC9H19ClO4S
Molecular Weight258.77 g/mol
Exact Mass258.07
IUPAC Name3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propane-1-sulfonyl chloride
SMILESCC(C)(C)OCCOCCCS(=O)(=O)Cl
InChIInChI=1S/C9H19ClO4S/c1-9(2,3)14-7-6-13-5-4-8-15(10,11)12/h4-8H2,1-3H3
InChIKeyRQEPNPLRBIJKPO-UHFFFAOYSA-N
XLogP1.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-Methylpropan-2-yl)oxy]ethyl methanesulfonate
CID 18464924
2-(Tert-butoxy)ethane-1-sulfonyl chloride
CID 64197967
(2-Methyl-1,4-dioxan-2-yl)methanesulfonyl chloride
CID 137951713
(5,5-Dimethyl-1,4-dioxan-2-yl)methanesulfonyl chloride
CID 145874712
(3,3-Dimethyl-1,4-dioxan-2-yl)methanesulfonyl chloride
CID 146050056
(2,6,6-Trimethyl-1,4-dioxan-2-yl)methanesulfonyl chloride
CID 155970647
3-[2-(Tert-butoxy)ethoxy]propane-1-sulfonyl fluoride
CID 165478665
(2,5,5-Trimethyl-1,4-dioxan-2-yl)methanesulfonyl fluoride
CID 165752622
2-[2-(Tert-butoxy)ethoxy]ethane-1-sulfonyl fluoride
CID 165955847
(2,6,6-Trimethyl-1,4-dioxan-2-yl)methanesulfonyl fluoride
CID 165995872
Tert-butyl 2-[2-(2-methoxyethoxy)ethoxy]ethanesulfonate
CID 58408706
Tert-butyl 2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethanesulfonate
CID 58408813

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propane-1-sulfonyl chloride?
The IUPAC name of 3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propane-1-sulfonyl chloride (CID 112590328) is 3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propane-1-sulfonyl chloride.
What is the SMILES notation for 3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propane-1-sulfonyl chloride?
The canonical SMILES for 3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propane-1-sulfonyl chloride is CC(C)(C)OCCOCCCS(=O)(=O)Cl.
What is the InChIKey of 3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propane-1-sulfonyl chloride?
The InChIKey is RQEPNPLRBIJKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClO4S/c1-9(2,3)14-7-6-13-5-4-8-15(10,11)12/h4-8H2,1-3H3.
What are the key properties of 3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propane-1-sulfonyl chloride?
3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propane-1-sulfonyl chloride has a molecular weight of 258.77 g/mol, XLogP of 1.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propane-1-sulfonyl chloride is sourced from PubChem (CID 112590328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).