2,2-dimethyl-3-(trifluoromethylsulfonyl)decane

C13H25F3O2S — CID 151291738

IUPAC2,2-dimethyl-3-(trifluoromethylsulfonyl)decane
SMILESCCCCCCCC(C(C)(C)C)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H25F3O2S/c1-5-6-7-8-9-10-11(12(2,3)4)19(17,18)13(14,15)16/h11H,5-10H2,1-4H3
InChIKeyOAOIJTBXRVGMPP-UHFFFAOYSA-N
MW302.40 g/mol
LogP4.70
Rot. Bonds7

About 2,2-dimethyl-3-(trifluoromethylsulfonyl)decane

2,2-dimethyl-3-(trifluoromethylsulfonyl)decane (PubChem CID 151291738) has the molecular formula C13H25F3O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2,2-dimethyl-3-(trifluoromethylsulfonyl)decane.

Molecular Properties

Compound Name2,2-dimethyl-3-(trifluoromethylsulfonyl)decane
PubChem CID151291738
Molecular FormulaC13H25F3O2S
Molecular Weight302.40 g/mol
Exact Mass302.15
IUPAC Name2,2-dimethyl-3-(trifluoromethylsulfonyl)decane
SMILESCCCCCCCC(C(C)(C)C)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H25F3O2S/c1-5-6-7-8-9-10-11(12(2,3)4)19(17,18)13(14,15)16/h11H,5-10H2,1-4H3
InChIKeyOAOIJTBXRVGMPP-UHFFFAOYSA-N
XLogP4.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,2-dimethyl-3-(trifluoromethylsulfonyl)decane?
The IUPAC name of 2,2-dimethyl-3-(trifluoromethylsulfonyl)decane (CID 151291738) is 2,2-dimethyl-3-(trifluoromethylsulfonyl)decane.
What is the SMILES notation for 2,2-dimethyl-3-(trifluoromethylsulfonyl)decane?
The canonical SMILES for 2,2-dimethyl-3-(trifluoromethylsulfonyl)decane is CCCCCCCC(C(C)(C)C)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2,2-dimethyl-3-(trifluoromethylsulfonyl)decane?
The InChIKey is OAOIJTBXRVGMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3O2S/c1-5-6-7-8-9-10-11(12(2,3)4)19(17,18)13(14,15)16/h11H,5-10H2,1-4H3.
What are the key properties of 2,2-dimethyl-3-(trifluoromethylsulfonyl)decane?
2,2-dimethyl-3-(trifluoromethylsulfonyl)decane has a molecular weight of 302.40 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(trifluoromethylsulfonyl)decane is sourced from PubChem (CID 151291738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).