(2-butylsulfanylphenyl) trifluoromethanesulfonate

C11H13F3O3S2 — CID 162535472

IUPAC(2-butylsulfanylphenyl) trifluoromethanesulfonate
SMILESCCCCSc1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H13F3O3S2/c1-2-3-8-18-10-7-5-4-6-9(10)17-19(15,16)11(12,13)14/h4-7H,2-3,8H2,1H3
InChIKeyIHMPJFUEWVKKKD-UHFFFAOYSA-N
MW314.35 g/mol
LogP3.81
Rot. Bonds6

About (2-butylsulfanylphenyl) trifluoromethanesulfonate

(2-butylsulfanylphenyl) trifluoromethanesulfonate (PubChem CID 162535472) has the molecular formula C11H13F3O3S2 and a molecular weight of 314.35 g/mol. Its IUPAC name is (2-butylsulfanylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-butylsulfanylphenyl) trifluoromethanesulfonate
PubChem CID162535472
Molecular FormulaC11H13F3O3S2
Molecular Weight314.35 g/mol
Exact Mass314.03
IUPAC Name(2-butylsulfanylphenyl) trifluoromethanesulfonate
SMILESCCCCSc1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H13F3O3S2/c1-2-3-8-18-10-7-5-4-6-9(10)17-19(15,16)11(12,13)14/h4-7H,2-3,8H2,1H3
InChIKeyIHMPJFUEWVKKKD-UHFFFAOYSA-N
XLogP3.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-methylsulfanylphenyl) trifluoromethanesulfonate
CID 71444001
(2-propanoylphenyl) trifluoromethanesulfonate
CID 11448916
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
ethyl (2S,3R)-2,3-dihydroxy-3-[2-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 101421170
[2-(iodomethyl)phenyl] trifluoromethanesulfonate
CID 89393110
[3-(2-phenylsulfanylethyl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 11060281
[2-[di(butan-2-yl)-phenylsilyl]phenyl] trifluoromethanesulfonate
CID 135075912
1,2-bis(tricosylsulfanyl)benzene
CID 91011021
(2-trimethylsilylphenyl) trifluoromethanesulfonate;dihydrofluoride
CID 158690774
[2-[methyl(2-methylideneoctanoyl)amino]phenyl] trifluoromethanesulfonate
CID 166437462
(2-methyl-4-pentylphenyl) trifluoromethanesulfonate
CID 91185525
ethyl 5-[5-amino-2-(trifluoromethylsulfonyloxy)phenyl]-2-phenylpentanoate
CID 53238349

Frequently Asked Questions

What is the IUPAC name of (2-butylsulfanylphenyl) trifluoromethanesulfonate?
The IUPAC name of (2-butylsulfanylphenyl) trifluoromethanesulfonate (CID 162535472) is (2-butylsulfanylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-butylsulfanylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-butylsulfanylphenyl) trifluoromethanesulfonate is CCCCSc1ccccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2-butylsulfanylphenyl) trifluoromethanesulfonate?
The InChIKey is IHMPJFUEWVKKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O3S2/c1-2-3-8-18-10-7-5-4-6-9(10)17-19(15,16)11(12,13)14/h4-7H,2-3,8H2,1H3.
What are the key properties of (2-butylsulfanylphenyl) trifluoromethanesulfonate?
(2-butylsulfanylphenyl) trifluoromethanesulfonate has a molecular weight of 314.35 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butylsulfanylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 162535472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).