2-(3-methylbutoxymethyl)pentane-1-sulfonyl chloride

C11H23ClO3S — CID 65012653

IUPAC2-(3-methylbutoxymethyl)pentane-1-sulfonyl chloride
SMILESCCCC(COCCC(C)C)CS(=O)(=O)Cl
InChIInChI=1S/C11H23ClO3S/c1-4-5-11(9-16(12,13)14)8-15-7-6-10(2)3/h10-11H,4-9H2,1-3H3
InChIKeyFJGMMCSWUOHJNY-UHFFFAOYSA-N
MW270.82 g/mol
LogP3.03
Rot. Bonds9

About 2-(3-methylbutoxymethyl)pentane-1-sulfonyl chloride

2-(3-methylbutoxymethyl)pentane-1-sulfonyl chloride (PubChem CID 65012653) has the molecular formula C11H23ClO3S and a molecular weight of 270.82 g/mol. Its IUPAC name is 2-(3-methylbutoxymethyl)pentane-1-sulfonyl chloride.

Molecular Properties

Compound Name2-(3-methylbutoxymethyl)pentane-1-sulfonyl chloride
PubChem CID65012653
Molecular FormulaC11H23ClO3S
Molecular Weight270.82 g/mol
Exact Mass270.11
IUPAC Name2-(3-methylbutoxymethyl)pentane-1-sulfonyl chloride
SMILESCCCC(COCCC(C)C)CS(=O)(=O)Cl
InChIInChI=1S/C11H23ClO3S/c1-4-5-11(9-16(12,13)14)8-15-7-6-10(2)3/h10-11H,4-9H2,1-3H3
InChIKeyFJGMMCSWUOHJNY-UHFFFAOYSA-N
XLogP3.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.82
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(3-methylbutoxymethyl)pentane-1-sulfonyl chloride?
The IUPAC name of 2-(3-methylbutoxymethyl)pentane-1-sulfonyl chloride (CID 65012653) is 2-(3-methylbutoxymethyl)pentane-1-sulfonyl chloride.
What is the SMILES notation for 2-(3-methylbutoxymethyl)pentane-1-sulfonyl chloride?
The canonical SMILES for 2-(3-methylbutoxymethyl)pentane-1-sulfonyl chloride is CCCC(COCCC(C)C)CS(=O)(=O)Cl.
What is the InChIKey of 2-(3-methylbutoxymethyl)pentane-1-sulfonyl chloride?
The InChIKey is FJGMMCSWUOHJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23ClO3S/c1-4-5-11(9-16(12,13)14)8-15-7-6-10(2)3/h10-11H,4-9H2,1-3H3.
What are the key properties of 2-(3-methylbutoxymethyl)pentane-1-sulfonyl chloride?
2-(3-methylbutoxymethyl)pentane-1-sulfonyl chloride has a molecular weight of 270.82 g/mol, XLogP of 3.03, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutoxymethyl)pentane-1-sulfonyl chloride is sourced from PubChem (CID 65012653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).