1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutane

C14H30O3S — CID 131972630

IUPAC1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutane
SMILESCC(C)(C)CCS(=O)(=O)CCCOCC(C)(C)C
InChIInChI=1S/C14H30O3S/c1-13(2,3)8-11-18(15,16)10-7-9-17-12-14(4,5)6/h7-12H2,1-6H3
InChIKeyAKUVYYAPVQFKQA-UHFFFAOYSA-N
MW278.46 g/mol
LogP3.29
Rot. Bonds7

About 1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutane

1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutane (PubChem CID 131972630) has the molecular formula C14H30O3S and a molecular weight of 278.46 g/mol. Its IUPAC name is 1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutane.

Molecular Properties

Compound Name1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutane
PubChem CID131972630
Molecular FormulaC14H30O3S
Molecular Weight278.46 g/mol
Exact Mass278.19
IUPAC Name1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutane
SMILESCC(C)(C)CCS(=O)(=O)CCCOCC(C)(C)C
InChIInChI=1S/C14H30O3S/c1-13(2,3)8-11-18(15,16)10-7-9-17-12-14(4,5)6/h7-12H2,1-6H3
InChIKeyAKUVYYAPVQFKQA-UHFFFAOYSA-N
XLogP3.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 53.29
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 1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutane?
The IUPAC name of 1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutane (CID 131972630) is 1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutane.
What is the SMILES notation for 1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutane?
The canonical SMILES for 1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutane is CC(C)(C)CCS(=O)(=O)CCCOCC(C)(C)C.
What is the InChIKey of 1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutane?
The InChIKey is AKUVYYAPVQFKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O3S/c1-13(2,3)8-11-18(15,16)10-7-9-17-12-14(4,5)6/h7-12H2,1-6H3.
What are the key properties of 1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutane?
1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutane has a molecular weight of 278.46 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutane is sourced from PubChem (CID 131972630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).