(4-methylphenyl)sulfanyl trifluoromethanesulfonate

C8H7F3O3S2 — CID 12963236

IUPAC(4-methylphenyl)sulfanyl trifluoromethanesulfonate
SMILESCc1ccc(SOS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C8H7F3O3S2/c1-6-2-4-7(5-3-6)15-14-16(12,13)8(9,10)11/h2-5H,1H3
InChIKeyIQRNVJITHHRLDX-UHFFFAOYSA-N
MW272.27 g/mol
LogP2.87
Rot. Bonds3

About (4-methylphenyl)sulfanyl trifluoromethanesulfonate

(4-methylphenyl)sulfanyl trifluoromethanesulfonate (PubChem CID 12963236) has the molecular formula C8H7F3O3S2 and a molecular weight of 272.27 g/mol. Its IUPAC name is (4-methylphenyl)sulfanyl trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-methylphenyl)sulfanyl trifluoromethanesulfonate
PubChem CID12963236
Molecular FormulaC8H7F3O3S2
Molecular Weight272.27 g/mol
Exact Mass271.98
IUPAC Name(4-methylphenyl)sulfanyl trifluoromethanesulfonate
SMILESCc1ccc(SOS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C8H7F3O3S2/c1-6-2-4-7(5-3-6)15-14-16(12,13)8(9,10)11/h2-5H,1H3
InChIKeyIQRNVJITHHRLDX-UHFFFAOYSA-N
XLogP2.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-phenylphenyl)phenyl]sulfanyl trifluoromethanesulfonate
CID 142735421
(4-tert-butylphenyl)sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87394574
2-(4-methylphenyl)propan-2-yl trifluoromethanesulfonate
CID 101386721
[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl] trifluoromethanesulfonate
CID 159832326
(4-methylphenyl) trifluoromethanesulfonate;thiolane
CID 162622940
[(4-methylphenyl)-(2,2,2-trifluoroethyl)-λ3-iodanyl] trifluoromethanesulfonate
CID 134874632
sulfuric acid;1,4-xylene
CID 18423372
dichloro(difluoro)methane;1,4-xylene
CID 161479390
(4-methylphenyl)sulfanyl formate
CID 90971780
[2-(4-methylphenyl)-1-phenyliodonio-2-(trifluoromethylsulfonyloxy)ethenyl]-phenyliodanium
CID 177432044
[1-(4-methylphenyl)thian-1-yl] trifluoromethanesulfonate
CID 140529934
1-methyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)benzene
CID 53429734

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfanyl trifluoromethanesulfonate?
The IUPAC name of (4-methylphenyl)sulfanyl trifluoromethanesulfonate (CID 12963236) is (4-methylphenyl)sulfanyl trifluoromethanesulfonate.
What is the SMILES notation for (4-methylphenyl)sulfanyl trifluoromethanesulfonate?
The canonical SMILES for (4-methylphenyl)sulfanyl trifluoromethanesulfonate is Cc1ccc(SOS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of (4-methylphenyl)sulfanyl trifluoromethanesulfonate?
The InChIKey is IQRNVJITHHRLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O3S2/c1-6-2-4-7(5-3-6)15-14-16(12,13)8(9,10)11/h2-5H,1H3.
What are the key properties of (4-methylphenyl)sulfanyl trifluoromethanesulfonate?
(4-methylphenyl)sulfanyl trifluoromethanesulfonate has a molecular weight of 272.27 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfanyl trifluoromethanesulfonate is sourced from PubChem (CID 12963236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).