propan-2-yl 2-methylsulfanyl-6-(trifluoromethyl)benzenesulfonate

C11H13F3O3S2 — CID 22910421

IUPACpropan-2-yl 2-methylsulfanyl-6-(trifluoromethyl)benzenesulfonate
SMILESCSc1cccc(C(F)(F)F)c1S(=O)(=O)OC(C)C
InChIInChI=1S/C11H13F3O3S2/c1-7(2)17-19(15,16)10-8(11(12,13)14)5-4-6-9(10)18-3/h4-7H,1-3H3
InChIKeyVGGBKDLKEFBUHT-UHFFFAOYSA-N
MW314.35 g/mol
LogP3.54
Rot. Bonds4

About propan-2-yl 2-methylsulfanyl-6-(trifluoromethyl)benzenesulfonate

propan-2-yl 2-methylsulfanyl-6-(trifluoromethyl)benzenesulfonate (PubChem CID 22910421) has the molecular formula C11H13F3O3S2 and a molecular weight of 314.35 g/mol. Its IUPAC name is propan-2-yl 2-methylsulfanyl-6-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Namepropan-2-yl 2-methylsulfanyl-6-(trifluoromethyl)benzenesulfonate
PubChem CID22910421
Molecular FormulaC11H13F3O3S2
Molecular Weight314.35 g/mol
Exact Mass314.03
IUPAC Namepropan-2-yl 2-methylsulfanyl-6-(trifluoromethyl)benzenesulfonate
SMILESCSc1cccc(C(F)(F)F)c1S(=O)(=O)OC(C)C
InChIInChI=1S/C11H13F3O3S2/c1-7(2)17-19(15,16)10-8(11(12,13)14)5-4-6-9(10)18-3/h4-7H,1-3H3
InChIKeyVGGBKDLKEFBUHT-UHFFFAOYSA-N
XLogP3.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-Methylsulfonyl-2-(trifluoromethyl)benzene
CID 2760762
1-(Difluoromethyl)-3-(methylsulfonyl)benzene
CID 154791321
2-Difluoromethanesulfonyl-1,4-dimethylbenzene
CID 4163708
1-(Methylsulfonyl)-3-(trifluoromethyl)benzene
CID 2760761
[1-(1,3-Dithian-2-yl)-2,2,2-trifluoroethyl] 4-methylbenzenesulfonate
CID 135005104
[2-[[(1S)-1-methoxypropyl]sulfanylmethyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium
CID 135033587
1-(2-Propan-2-yloxyethylsulfonyl)-3-(trifluoromethyl)benzene
CID 71865106
3,4-Bis(difluoromethylsulfonyl)toluene
CID 542838
2-[3-(Trifluoromethyl)phenyl]sulfonylethanol
CID 2760766
Isopropyl 2-trifluoromethylbenzenesulfonate
CID 11076432
1-(Methylsulfonylmethyl)-3-(trifluoromethylsulfanyl)benzene
CID 17908548
1-Methyl-2,3-bis(trifluoromethylsulfonyl)benzene
CID 19378007

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-methylsulfanyl-6-(trifluoromethyl)benzenesulfonate?
The IUPAC name of propan-2-yl 2-methylsulfanyl-6-(trifluoromethyl)benzenesulfonate (CID 22910421) is propan-2-yl 2-methylsulfanyl-6-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for propan-2-yl 2-methylsulfanyl-6-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for propan-2-yl 2-methylsulfanyl-6-(trifluoromethyl)benzenesulfonate is CSc1cccc(C(F)(F)F)c1S(=O)(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-methylsulfanyl-6-(trifluoromethyl)benzenesulfonate?
The InChIKey is VGGBKDLKEFBUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O3S2/c1-7(2)17-19(15,16)10-8(11(12,13)14)5-4-6-9(10)18-3/h4-7H,1-3H3.
What are the key properties of propan-2-yl 2-methylsulfanyl-6-(trifluoromethyl)benzenesulfonate?
propan-2-yl 2-methylsulfanyl-6-(trifluoromethyl)benzenesulfonate has a molecular weight of 314.35 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-methylsulfanyl-6-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 22910421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).