2-methyl-7-(3,3,3-trifluoropropylsulfonyl)heptan-2-ol

C11H21F3O3S — CID 160780783

IUPAC2-methyl-7-(3,3,3-trifluoropropylsulfonyl)heptan-2-ol
SMILESCC(C)(O)CCCCCS(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C11H21F3O3S/c1-10(2,15)6-4-3-5-8-18(16,17)9-7-11(12,13)14/h15H,3-9H2,1-2H3
InChIKeySANVOWPPPYBUGI-UHFFFAOYSA-N
MW290.35 g/mol
LogP2.68
Rot. Bonds8

About 2-methyl-7-(3,3,3-trifluoropropylsulfonyl)heptan-2-ol

2-methyl-7-(3,3,3-trifluoropropylsulfonyl)heptan-2-ol (PubChem CID 160780783) has the molecular formula C11H21F3O3S and a molecular weight of 290.35 g/mol. Its IUPAC name is 2-methyl-7-(3,3,3-trifluoropropylsulfonyl)heptan-2-ol.

Molecular Properties

Compound Name2-methyl-7-(3,3,3-trifluoropropylsulfonyl)heptan-2-ol
PubChem CID160780783
Molecular FormulaC11H21F3O3S
Molecular Weight290.35 g/mol
Exact Mass290.12
IUPAC Name2-methyl-7-(3,3,3-trifluoropropylsulfonyl)heptan-2-ol
SMILESCC(C)(O)CCCCCS(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C11H21F3O3S/c1-10(2,15)6-4-3-5-8-18(16,17)9-7-11(12,13)14/h15H,3-9H2,1-2H3
InChIKeySANVOWPPPYBUGI-UHFFFAOYSA-N
XLogP2.68
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-5-(3,3,3-trifluoropropylsulfonyl)pentan-1-amine
CID 86696867
1,1,1-trifluoro-4-(4,4,4-trifluorobutylsulfonyl)butane
CID 87090137
3-(3,3,3-trifluoropropylsulfonyl)propyl acetate
CID 174660202
5-(3-chloropropylsulfonyl)-1,1,1-trifluoropentane
CID 88547155
7,7,7-trifluoroheptane-1-sulfonic acid
CID 134206344
azane;7,7,7-trifluoroheptane-1-sulfonic acid
CID 171928985
azane;9,9,9-trifluorononane-1-sulfonic acid
CID 171929032
4-(7-fluoro-7-methyloctyl)sulfonyl-N,N-dimethylbutan-1-amine
CID 159740001
azane;2-methylheptan-2-ol;trifluoromethanesulfonic acid
CID 174876443
methyl 10,10,10-trifluorodecane-1-sulfonate
CID 150831281
2,2-dimethyl-3-(4,4,4-trifluorobutylsulfonyl)propanoic acid
CID 87112801
4,4,4-trifluoro-N-(2-hydroxy-2-methylpropyl)butane-1-sulfonamide
CID 83059566

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-(3,3,3-trifluoropropylsulfonyl)heptan-2-ol?
The IUPAC name of 2-methyl-7-(3,3,3-trifluoropropylsulfonyl)heptan-2-ol (CID 160780783) is 2-methyl-7-(3,3,3-trifluoropropylsulfonyl)heptan-2-ol.
What is the SMILES notation for 2-methyl-7-(3,3,3-trifluoropropylsulfonyl)heptan-2-ol?
The canonical SMILES for 2-methyl-7-(3,3,3-trifluoropropylsulfonyl)heptan-2-ol is CC(C)(O)CCCCCS(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 2-methyl-7-(3,3,3-trifluoropropylsulfonyl)heptan-2-ol?
The InChIKey is SANVOWPPPYBUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3O3S/c1-10(2,15)6-4-3-5-8-18(16,17)9-7-11(12,13)14/h15H,3-9H2,1-2H3.
What are the key properties of 2-methyl-7-(3,3,3-trifluoropropylsulfonyl)heptan-2-ol?
2-methyl-7-(3,3,3-trifluoropropylsulfonyl)heptan-2-ol has a molecular weight of 290.35 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(3,3,3-trifluoropropylsulfonyl)heptan-2-ol is sourced from PubChem (CID 160780783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).