[2-(chlorosulfonylmethyl)-2-ethylbutyl] acetate

C9H17ClO4S — CID 10634868

IUPAC[2-(chlorosulfonylmethyl)-2-ethylbutyl] acetate
SMILESCCC(CC)(COC(C)=O)CS(=O)(=O)Cl
InChIInChI=1S/C9H17ClO4S/c1-4-9(5-2,6-14-8(3)11)7-15(10,12)13/h4-7H2,1-3H3
InChIKeyWFGHPDVRNOYUMH-UHFFFAOYSA-N
MW256.75 g/mol
LogP1.92
Rot. Bonds6

About [2-(chlorosulfonylmethyl)-2-ethylbutyl] acetate

[2-(chlorosulfonylmethyl)-2-ethylbutyl] acetate (PubChem CID 10634868) has the molecular formula C9H17ClO4S and a molecular weight of 256.75 g/mol. Its IUPAC name is [2-(chlorosulfonylmethyl)-2-ethylbutyl] acetate.

Molecular Properties

Compound Name[2-(chlorosulfonylmethyl)-2-ethylbutyl] acetate
PubChem CID10634868
Molecular FormulaC9H17ClO4S
Molecular Weight256.75 g/mol
Exact Mass256.05
IUPAC Name[2-(chlorosulfonylmethyl)-2-ethylbutyl] acetate
SMILESCCC(CC)(COC(C)=O)CS(=O)(=O)Cl
InChIInChI=1S/C9H17ClO4S/c1-4-9(5-2,6-14-8(3)11)7-15(10,12)13/h4-7H2,1-3H3
InChIKeyWFGHPDVRNOYUMH-UHFFFAOYSA-N
XLogP1.92
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(chlorosulfonylmethyl)-2-ethylbutyl] acetate?
The IUPAC name of [2-(chlorosulfonylmethyl)-2-ethylbutyl] acetate (CID 10634868) is [2-(chlorosulfonylmethyl)-2-ethylbutyl] acetate.
What is the SMILES notation for [2-(chlorosulfonylmethyl)-2-ethylbutyl] acetate?
The canonical SMILES for [2-(chlorosulfonylmethyl)-2-ethylbutyl] acetate is CCC(CC)(COC(C)=O)CS(=O)(=O)Cl.
What is the InChIKey of [2-(chlorosulfonylmethyl)-2-ethylbutyl] acetate?
The InChIKey is WFGHPDVRNOYUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClO4S/c1-4-9(5-2,6-14-8(3)11)7-15(10,12)13/h4-7H2,1-3H3.
What are the key properties of [2-(chlorosulfonylmethyl)-2-ethylbutyl] acetate?
[2-(chlorosulfonylmethyl)-2-ethylbutyl] acetate has a molecular weight of 256.75 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chlorosulfonylmethyl)-2-ethylbutyl] acetate is sourced from PubChem (CID 10634868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).