2-(2-methoxyethoxymethyl)-3-methylbutane-1-sulfonyl chloride

C9H19ClO4S — CID 65013031

IUPAC2-(2-methoxyethoxymethyl)-3-methylbutane-1-sulfonyl chloride
SMILESCOCCOCC(CS(=O)(=O)Cl)C(C)C
InChIInChI=1S/C9H19ClO4S/c1-8(2)9(7-15(10,11)12)6-14-5-4-13-3/h8-9H,4-7H2,1-3H3
InChIKeyUGKRDWPTPCQGRA-UHFFFAOYSA-N
MW258.77 g/mol
LogP1.49
Rot. Bonds8

About 2-(2-methoxyethoxymethyl)-3-methylbutane-1-sulfonyl chloride

2-(2-methoxyethoxymethyl)-3-methylbutane-1-sulfonyl chloride (PubChem CID 65013031) has the molecular formula C9H19ClO4S and a molecular weight of 258.77 g/mol. Its IUPAC name is 2-(2-methoxyethoxymethyl)-3-methylbutane-1-sulfonyl chloride.

Molecular Properties

Compound Name2-(2-methoxyethoxymethyl)-3-methylbutane-1-sulfonyl chloride
PubChem CID65013031
Molecular FormulaC9H19ClO4S
Molecular Weight258.77 g/mol
Exact Mass258.07
IUPAC Name2-(2-methoxyethoxymethyl)-3-methylbutane-1-sulfonyl chloride
SMILESCOCCOCC(CS(=O)(=O)Cl)C(C)C
InChIInChI=1S/C9H19ClO4S/c1-8(2)9(7-15(10,11)12)6-14-5-4-13-3/h8-9H,4-7H2,1-3H3
InChIKeyUGKRDWPTPCQGRA-UHFFFAOYSA-N
XLogP1.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-methoxyethoxymethyl)-3-methylbutane-1-sulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxymethyl)-3-methylbutane-1-sulfonyl chloride?
The IUPAC name of 2-(2-methoxyethoxymethyl)-3-methylbutane-1-sulfonyl chloride (CID 65013031) is 2-(2-methoxyethoxymethyl)-3-methylbutane-1-sulfonyl chloride.
What is the SMILES notation for 2-(2-methoxyethoxymethyl)-3-methylbutane-1-sulfonyl chloride?
The canonical SMILES for 2-(2-methoxyethoxymethyl)-3-methylbutane-1-sulfonyl chloride is COCCOCC(CS(=O)(=O)Cl)C(C)C.
What is the InChIKey of 2-(2-methoxyethoxymethyl)-3-methylbutane-1-sulfonyl chloride?
The InChIKey is UGKRDWPTPCQGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClO4S/c1-8(2)9(7-15(10,11)12)6-14-5-4-13-3/h8-9H,4-7H2,1-3H3.
What are the key properties of 2-(2-methoxyethoxymethyl)-3-methylbutane-1-sulfonyl chloride?
2-(2-methoxyethoxymethyl)-3-methylbutane-1-sulfonyl chloride has a molecular weight of 258.77 g/mol, XLogP of 1.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxymethyl)-3-methylbutane-1-sulfonyl chloride is sourced from PubChem (CID 65013031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).