2-ethyl-2-(1-phenylethoxymethyl)butane-1-sulfonyl chloride

C15H23ClO3S — CID 65003433

IUPAC2-ethyl-2-(1-phenylethoxymethyl)butane-1-sulfonyl chloride
SMILESCCC(CC)(COC(C)c1ccccc1)CS(=O)(=O)Cl
InChIInChI=1S/C15H23ClO3S/c1-4-15(5-2,12-20(16,17)18)11-19-13(3)14-9-7-6-8-10-14/h6-10,13H,4-5,11-12H2,1-3H3
InChIKeyNFMSMRNWMRLZMO-UHFFFAOYSA-N
MW318.87 g/mol
LogP4.14
Rot. Bonds8

About 2-ethyl-2-(1-phenylethoxymethyl)butane-1-sulfonyl chloride

2-ethyl-2-(1-phenylethoxymethyl)butane-1-sulfonyl chloride (PubChem CID 65003433) has the molecular formula C15H23ClO3S and a molecular weight of 318.87 g/mol. Its IUPAC name is 2-ethyl-2-(1-phenylethoxymethyl)butane-1-sulfonyl chloride.

Molecular Properties

Compound Name2-ethyl-2-(1-phenylethoxymethyl)butane-1-sulfonyl chloride
PubChem CID65003433
Molecular FormulaC15H23ClO3S
Molecular Weight318.87 g/mol
Exact Mass318.11
IUPAC Name2-ethyl-2-(1-phenylethoxymethyl)butane-1-sulfonyl chloride
SMILESCCC(CC)(COC(C)c1ccccc1)CS(=O)(=O)Cl
InChIInChI=1S/C15H23ClO3S/c1-4-15(5-2,12-20(16,17)18)11-19-13(3)14-9-7-6-8-10-14/h6-10,13H,4-5,11-12H2,1-3H3
InChIKeyNFMSMRNWMRLZMO-UHFFFAOYSA-N
XLogP4.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(1-phenylethoxymethyl)butane-1-sulfonyl chloride?
The IUPAC name of 2-ethyl-2-(1-phenylethoxymethyl)butane-1-sulfonyl chloride (CID 65003433) is 2-ethyl-2-(1-phenylethoxymethyl)butane-1-sulfonyl chloride.
What is the SMILES notation for 2-ethyl-2-(1-phenylethoxymethyl)butane-1-sulfonyl chloride?
The canonical SMILES for 2-ethyl-2-(1-phenylethoxymethyl)butane-1-sulfonyl chloride is CCC(CC)(COC(C)c1ccccc1)CS(=O)(=O)Cl.
What is the InChIKey of 2-ethyl-2-(1-phenylethoxymethyl)butane-1-sulfonyl chloride?
The InChIKey is NFMSMRNWMRLZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClO3S/c1-4-15(5-2,12-20(16,17)18)11-19-13(3)14-9-7-6-8-10-14/h6-10,13H,4-5,11-12H2,1-3H3.
What are the key properties of 2-ethyl-2-(1-phenylethoxymethyl)butane-1-sulfonyl chloride?
2-ethyl-2-(1-phenylethoxymethyl)butane-1-sulfonyl chloride has a molecular weight of 318.87 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(1-phenylethoxymethyl)butane-1-sulfonyl chloride is sourced from PubChem (CID 65003433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).