1,1,1,2,3,3-hexafluoropropan-2-yl 4-methylbenzenesulfonate

C10H8F6O3S — CID 53406027

IUPAC1,1,1,2,3,3-hexafluoropropan-2-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(F)(C(F)F)C(F)(F)F)cc1
InChIInChI=1S/C10H8F6O3S/c1-6-2-4-7(5-3-6)20(17,18)19-9(13,8(11)12)10(14,15)16/h2-5,8H,1H3
InChIKeyYMMQTRKTHVEGIN-UHFFFAOYSA-N
MW322.23 g/mol
LogP3.19
Rot. Bonds4

About 1,1,1,2,3,3-hexafluoropropan-2-yl 4-methylbenzenesulfonate

1,1,1,2,3,3-hexafluoropropan-2-yl 4-methylbenzenesulfonate (PubChem CID 53406027) has the molecular formula C10H8F6O3S and a molecular weight of 322.23 g/mol. Its IUPAC name is 1,1,1,2,3,3-hexafluoropropan-2-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1,1,1,2,3,3-hexafluoropropan-2-yl 4-methylbenzenesulfonate
PubChem CID53406027
Molecular FormulaC10H8F6O3S
Molecular Weight322.23 g/mol
Exact Mass322.01
IUPAC Name1,1,1,2,3,3-hexafluoropropan-2-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(F)(C(F)F)C(F)(F)F)cc1
InChIInChI=1S/C10H8F6O3S/c1-6-2-4-7(5-3-6)20(17,18)19-9(13,8(11)12)10(14,15)16/h2-5,8H,1H3
InChIKeyYMMQTRKTHVEGIN-UHFFFAOYSA-N
XLogP3.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethylbutan-2-yl 4-methylbenzenesulfonate
CID 139843459
[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] 4-methylbenzenesulfonate
CID 89415026
(1,1,1-trifluoro-2-phenylpropan-2-yl) 4-methylbenzenesulfonate
CID 19700284
1-(trifluoromethylsulfanyl)ethyl 4-methylbenzenesulfonate
CID 87666651
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
[(2R)-3-fluoro-3-methylbutan-2-yl] 4-methylbenzenesulfonate
CID 134895663
1-methyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)benzene
CID 53429734
trifluoromethyl 4-propan-2-ylbenzenesulfonate
CID 175209424
[2-(3-chloro-4-methylsulfanylphenyl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate
CID 102436970
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
amino 4-methylbenzenesulfonate
CID 10965249
methyl 4-methylbenzenesulfonate;zinc
CID 174756808

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,3,3-hexafluoropropan-2-yl 4-methylbenzenesulfonate?
The IUPAC name of 1,1,1,2,3,3-hexafluoropropan-2-yl 4-methylbenzenesulfonate (CID 53406027) is 1,1,1,2,3,3-hexafluoropropan-2-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 1,1,1,2,3,3-hexafluoropropan-2-yl 4-methylbenzenesulfonate?
The canonical SMILES for 1,1,1,2,3,3-hexafluoropropan-2-yl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(F)(C(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1,2,3,3-hexafluoropropan-2-yl 4-methylbenzenesulfonate?
The InChIKey is YMMQTRKTHVEGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F6O3S/c1-6-2-4-7(5-3-6)20(17,18)19-9(13,8(11)12)10(14,15)16/h2-5,8H,1H3.
What are the key properties of 1,1,1,2,3,3-hexafluoropropan-2-yl 4-methylbenzenesulfonate?
1,1,1,2,3,3-hexafluoropropan-2-yl 4-methylbenzenesulfonate has a molecular weight of 322.23 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3,3-hexafluoropropan-2-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 53406027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).