(3,4,4-trimethyl-1-methylsulfonyloxypentan-2-yl)azanium chloride

C9H22ClNO3S — CID 18316499

IUPAC(3,4,4-trimethyl-1-methylsulfonyloxypentan-2-yl)azanium chloride
SMILESCC(C([NH3+])COS(C)(=O)=O)C(C)(C)C.[Cl-]
InChIInChI=1S/C9H21NO3S.ClH/c1-7(9(2,3)4)8(10)6-13-14(5,11)12;/h7-8H,6,10H2,1-5H3;1H
InChIKeyWXYYEFOOPCQFOE-UHFFFAOYSA-N
MW259.80 g/mol
LogP-2.74
Rot. Bonds4

About (3,4,4-trimethyl-1-methylsulfonyloxypentan-2-yl)azanium chloride

(3,4,4-trimethyl-1-methylsulfonyloxypentan-2-yl)azanium chloride (PubChem CID 18316499) has the molecular formula C9H22ClNO3S and a molecular weight of 259.80 g/mol. Its IUPAC name is (3,4,4-trimethyl-1-methylsulfonyloxypentan-2-yl)azanium chloride.

Molecular Properties

Compound Name(3,4,4-trimethyl-1-methylsulfonyloxypentan-2-yl)azanium chloride
PubChem CID18316499
Molecular FormulaC9H22ClNO3S
Molecular Weight259.80 g/mol
Exact Mass259.10
IUPAC Name(3,4,4-trimethyl-1-methylsulfonyloxypentan-2-yl)azanium chloride
SMILESCC(C([NH3+])COS(C)(=O)=O)C(C)(C)C.[Cl-]
InChIInChI=1S/C9H21NO3S.ClH/c1-7(9(2,3)4)8(10)6-13-14(5,11)12;/h7-8H,6,10H2,1-5H3;1H
InChIKeyWXYYEFOOPCQFOE-UHFFFAOYSA-N
XLogP-2.74
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.80
LogP ≤ 5-2.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,4,4-trimethyl-1-methylsulfonyloxypentan-2-yl)azanium chloride?
The IUPAC name of (3,4,4-trimethyl-1-methylsulfonyloxypentan-2-yl)azanium chloride (CID 18316499) is (3,4,4-trimethyl-1-methylsulfonyloxypentan-2-yl)azanium chloride.
What is the SMILES notation for (3,4,4-trimethyl-1-methylsulfonyloxypentan-2-yl)azanium chloride?
The canonical SMILES for (3,4,4-trimethyl-1-methylsulfonyloxypentan-2-yl)azanium chloride is CC(C([NH3+])COS(C)(=O)=O)C(C)(C)C.[Cl-].
What is the InChIKey of (3,4,4-trimethyl-1-methylsulfonyloxypentan-2-yl)azanium chloride?
The InChIKey is WXYYEFOOPCQFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO3S.ClH/c1-7(9(2,3)4)8(10)6-13-14(5,11)12;/h7-8H,6,10H2,1-5H3;1H.
What are the key properties of (3,4,4-trimethyl-1-methylsulfonyloxypentan-2-yl)azanium chloride?
(3,4,4-trimethyl-1-methylsulfonyloxypentan-2-yl)azanium chloride has a molecular weight of 259.80 g/mol, XLogP of -2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,4-trimethyl-1-methylsulfonyloxypentan-2-yl)azanium chloride is sourced from PubChem (CID 18316499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).