1-heptan-2-ylsulfonyl-4-(trifluoromethyl)benzene

C14H19F3O2S — CID 154349381

IUPAC1-heptan-2-ylsulfonyl-4-(trifluoromethyl)benzene
SMILESCCCCCC(C)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H19F3O2S/c1-3-4-5-6-11(2)20(18,19)13-9-7-12(8-10-13)14(15,16)17/h7-11H,3-6H2,1-2H3
InChIKeyFLMJPAYANDFYQM-UHFFFAOYSA-N
MW308.37 g/mol
LogP4.45
Rot. Bonds6

About 1-heptan-2-ylsulfonyl-4-(trifluoromethyl)benzene

1-heptan-2-ylsulfonyl-4-(trifluoromethyl)benzene (PubChem CID 154349381) has the molecular formula C14H19F3O2S and a molecular weight of 308.37 g/mol. Its IUPAC name is 1-heptan-2-ylsulfonyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-heptan-2-ylsulfonyl-4-(trifluoromethyl)benzene
PubChem CID154349381
Molecular FormulaC14H19F3O2S
Molecular Weight308.37 g/mol
Exact Mass308.11
IUPAC Name1-heptan-2-ylsulfonyl-4-(trifluoromethyl)benzene
SMILESCCCCCC(C)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H19F3O2S/c1-3-4-5-6-11(2)20(18,19)13-9-7-12(8-10-13)14(15,16)17/h7-11H,3-6H2,1-2H3
InChIKeyFLMJPAYANDFYQM-UHFFFAOYSA-N
XLogP4.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 54.45
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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Related Compounds

1-[(2R)-heptan-2-yl]sulfonyl-4-methylbenzene
CID 132821411
1-heptan-2-yl-4-(trifluoromethyl)benzene
CID 167049973
ethyl 2-[4-(trifluoromethyl)phenyl]sulfonylpropanoate
CID 58198449
(1R)-1-[4-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride
CID 171199061
2-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid
CID 58198696
1-[4-(trifluoromethyl)phenyl]decan-2-amine
CID 65426535
4-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-amine
CID 106584831
N-(1-aminohexan-2-yl)-4-(trifluoromethyl)benzenesulfonamide
CID 80697633
4-methyl-5-(4-octan-2-ylsulfonylphenyl)-1,3-dioxolane
CID 70577575
N-(1-aminohexan-2-yl)-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119992966
ethane;1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptan-1-ol
CID 143149816
3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-amine
CID 106584879

Frequently Asked Questions

What is the IUPAC name of 1-heptan-2-ylsulfonyl-4-(trifluoromethyl)benzene?
The IUPAC name of 1-heptan-2-ylsulfonyl-4-(trifluoromethyl)benzene (CID 154349381) is 1-heptan-2-ylsulfonyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-heptan-2-ylsulfonyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-heptan-2-ylsulfonyl-4-(trifluoromethyl)benzene is CCCCCC(C)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-heptan-2-ylsulfonyl-4-(trifluoromethyl)benzene?
The InChIKey is FLMJPAYANDFYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3O2S/c1-3-4-5-6-11(2)20(18,19)13-9-7-12(8-10-13)14(15,16)17/h7-11H,3-6H2,1-2H3.
What are the key properties of 1-heptan-2-ylsulfonyl-4-(trifluoromethyl)benzene?
1-heptan-2-ylsulfonyl-4-(trifluoromethyl)benzene has a molecular weight of 308.37 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-2-ylsulfonyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 154349381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).