3,3-dimethyl-2-(octan-2-yloxymethyl)butane-1-sulfonyl chloride

C15H31ClO3S — CID 65015755

IUPAC3,3-dimethyl-2-(octan-2-yloxymethyl)butane-1-sulfonyl chloride
SMILESCCCCCCC(C)OCC(CS(=O)(=O)Cl)C(C)(C)C
InChIInChI=1S/C15H31ClO3S/c1-6-7-8-9-10-13(2)19-11-14(15(3,4)5)12-20(16,17)18/h13-14H,6-12H2,1-5H3
InChIKeyWJSXYAMAXBUDLJ-UHFFFAOYSA-N
MW326.93 g/mol
LogP4.59
Rot. Bonds10

About 3,3-dimethyl-2-(octan-2-yloxymethyl)butane-1-sulfonyl chloride

3,3-dimethyl-2-(octan-2-yloxymethyl)butane-1-sulfonyl chloride (PubChem CID 65015755) has the molecular formula C15H31ClO3S and a molecular weight of 326.93 g/mol. Its IUPAC name is 3,3-dimethyl-2-(octan-2-yloxymethyl)butane-1-sulfonyl chloride.

Molecular Properties

Compound Name3,3-dimethyl-2-(octan-2-yloxymethyl)butane-1-sulfonyl chloride
PubChem CID65015755
Molecular FormulaC15H31ClO3S
Molecular Weight326.93 g/mol
Exact Mass326.17
IUPAC Name3,3-dimethyl-2-(octan-2-yloxymethyl)butane-1-sulfonyl chloride
SMILESCCCCCCC(C)OCC(CS(=O)(=O)Cl)C(C)(C)C
InChIInChI=1S/C15H31ClO3S/c1-6-7-8-9-10-13(2)19-11-14(15(3,4)5)12-20(16,17)18/h13-14H,6-12H2,1-5H3
InChIKeyWJSXYAMAXBUDLJ-UHFFFAOYSA-N
XLogP4.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.93
LogP ≤ 54.59
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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Related Compounds

1-octan-2-yloxypropan-2-amine
CID 43127432
octan-2-yloxymethanol
CID 57306212
2-ethoxytridecane
CID 54143367
sodium;2-ethoxydodecane;hydride;sulfuric acid
CID 173094460
N-tert-butyl-2-methyl-3-octan-2-yloxypropan-1-amine
CID 103074508
9-tert-butylhenicosane
CID 150708915
[4-(octan-2-yloxymethyl)oxan-4-yl]methanesulfonyl chloride
CID 65004369
2-(3-methoxy-2-methylpropoxy)undecane
CID 89261106
2-decan-2-yloxyethanol;sulfuric acid
CID 158151690
1-nonan-2-yloxyoctadecane
CID 88815684
1-octan-2-yloxydecane
CID 86220707
2-decoxyundecane
CID 151498473

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(octan-2-yloxymethyl)butane-1-sulfonyl chloride?
The IUPAC name of 3,3-dimethyl-2-(octan-2-yloxymethyl)butane-1-sulfonyl chloride (CID 65015755) is 3,3-dimethyl-2-(octan-2-yloxymethyl)butane-1-sulfonyl chloride.
What is the SMILES notation for 3,3-dimethyl-2-(octan-2-yloxymethyl)butane-1-sulfonyl chloride?
The canonical SMILES for 3,3-dimethyl-2-(octan-2-yloxymethyl)butane-1-sulfonyl chloride is CCCCCCC(C)OCC(CS(=O)(=O)Cl)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-(octan-2-yloxymethyl)butane-1-sulfonyl chloride?
The InChIKey is WJSXYAMAXBUDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31ClO3S/c1-6-7-8-9-10-13(2)19-11-14(15(3,4)5)12-20(16,17)18/h13-14H,6-12H2,1-5H3.
What are the key properties of 3,3-dimethyl-2-(octan-2-yloxymethyl)butane-1-sulfonyl chloride?
3,3-dimethyl-2-(octan-2-yloxymethyl)butane-1-sulfonyl chloride has a molecular weight of 326.93 g/mol, XLogP of 4.59, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(octan-2-yloxymethyl)butane-1-sulfonyl chloride is sourced from PubChem (CID 65015755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).