3-heptoxy-2,2-dimethylpropane-1-sulfonyl chloride

C12H25ClO3S — CID 64999861

IUPAC3-heptoxy-2,2-dimethylpropane-1-sulfonyl chloride
SMILESCCCCCCCOCC(C)(C)CS(=O)(=O)Cl
InChIInChI=1S/C12H25ClO3S/c1-4-5-6-7-8-9-16-10-12(2,3)11-17(13,14)15/h4-11H2,1-3H3
InChIKeyZBIHUTCJDBNGCG-UHFFFAOYSA-N
MW284.85 g/mol
LogP3.57
Rot. Bonds10

About 3-heptoxy-2,2-dimethylpropane-1-sulfonyl chloride

3-heptoxy-2,2-dimethylpropane-1-sulfonyl chloride (PubChem CID 64999861) has the molecular formula C12H25ClO3S and a molecular weight of 284.85 g/mol. Its IUPAC name is 3-heptoxy-2,2-dimethylpropane-1-sulfonyl chloride.

Molecular Properties

Compound Name3-heptoxy-2,2-dimethylpropane-1-sulfonyl chloride
PubChem CID64999861
Molecular FormulaC12H25ClO3S
Molecular Weight284.85 g/mol
Exact Mass284.12
IUPAC Name3-heptoxy-2,2-dimethylpropane-1-sulfonyl chloride
SMILESCCCCCCCOCC(C)(C)CS(=O)(=O)Cl
InChIInChI=1S/C12H25ClO3S/c1-4-5-6-7-8-9-16-10-12(2,3)11-17(13,14)15/h4-11H2,1-3H3
InChIKeyZBIHUTCJDBNGCG-UHFFFAOYSA-N
XLogP3.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.85
LogP ≤ 53.57
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

2,2-dimethyl-3-(3-phenylpropoxy)propane-1-sulfonyl chloride
CID 64999671
1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]propoxy]octane
CID 134366206
1-(2,2-dimethyl-3-propan-2-yloxypropoxy)icosane
CID 91360431
1-decoxydocosane
CID 87077677
1-dodecoxyhexadecane
CID 22256973
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729
1-hexacosoxyhexacosane
CID 56611156
disodium;1-tridecoxytridecane;sulfate
CID 57376278

Frequently Asked Questions

What is the IUPAC name of 3-heptoxy-2,2-dimethylpropane-1-sulfonyl chloride?
The IUPAC name of 3-heptoxy-2,2-dimethylpropane-1-sulfonyl chloride (CID 64999861) is 3-heptoxy-2,2-dimethylpropane-1-sulfonyl chloride.
What is the SMILES notation for 3-heptoxy-2,2-dimethylpropane-1-sulfonyl chloride?
The canonical SMILES for 3-heptoxy-2,2-dimethylpropane-1-sulfonyl chloride is CCCCCCCOCC(C)(C)CS(=O)(=O)Cl.
What is the InChIKey of 3-heptoxy-2,2-dimethylpropane-1-sulfonyl chloride?
The InChIKey is ZBIHUTCJDBNGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25ClO3S/c1-4-5-6-7-8-9-16-10-12(2,3)11-17(13,14)15/h4-11H2,1-3H3.
What are the key properties of 3-heptoxy-2,2-dimethylpropane-1-sulfonyl chloride?
3-heptoxy-2,2-dimethylpropane-1-sulfonyl chloride has a molecular weight of 284.85 g/mol, XLogP of 3.57, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptoxy-2,2-dimethylpropane-1-sulfonyl chloride is sourced from PubChem (CID 64999861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).