2,2,3,3-tetrafluoropropyl 2-methylbenzenesulfonate

C10H10F4O3S — CID 145096850

IUPAC2,2,3,3-tetrafluoropropyl 2-methylbenzenesulfonate
SMILESCc1ccccc1S(=O)(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C10H10F4O3S/c1-7-4-2-3-5-8(7)18(15,16)17-6-10(13,14)9(11)12/h2-5,9H,6H2,1H3
InChIKeyDYNGONKVZSWOSF-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.60
Rot. Bonds5

About 2,2,3,3-tetrafluoropropyl 2-methylbenzenesulfonate

2,2,3,3-tetrafluoropropyl 2-methylbenzenesulfonate (PubChem CID 145096850) has the molecular formula C10H10F4O3S and a molecular weight of 286.25 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 2-methylbenzenesulfonate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 2-methylbenzenesulfonate
PubChem CID145096850
Molecular FormulaC10H10F4O3S
Molecular Weight286.25 g/mol
Exact Mass286.03
IUPAC Name2,2,3,3-tetrafluoropropyl 2-methylbenzenesulfonate
SMILESCc1ccccc1S(=O)(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C10H10F4O3S/c1-7-4-2-3-5-8(7)18(15,16)17-6-10(13,14)9(11)12/h2-5,9H,6H2,1H3
InChIKeyDYNGONKVZSWOSF-UHFFFAOYSA-N
XLogP2.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-methylphenyl)methyl 2-methylbenzenesulfonate
CID 175605056
1,2,2-trifluoroethyl 2-methylbenzenesulfonate
CID 175154901
2,2,3,3-tetrafluoropropyl 4-aminobenzenesulfonate
CID 2277270
[(2S)-2-hydroxy-2-phenylethyl] 2-methylbenzenesulfonate
CID 141255681
oxiran-2-ylmethyl 2-methylbenzenesulfonate
CID 18997202
tridecyl 2-methylbenzenesulfonate
CID 173454644
(3-chloro-2-oxopropyl) 2-methylbenzenesulfonate
CID 23443884
CID 173257865
CID 173257865
2-[(2-methylphenyl)sulfonylamino]ethyl 2-methylbenzenesulfonate
CID 86744340
1-(2-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
CID 103473795
[ethyl(propan-2-yloxy)phosphoryl]methyl 2-methylbenzenesulfonate
CID 18981678
ethyl 2-[2-(2-methylphenyl)sulfonyloxyethoxy]propanoate
CID 175027563

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoropropyl 2-methylbenzenesulfonate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 2-methylbenzenesulfonate (CID 145096850) is 2,2,3,3-tetrafluoropropyl 2-methylbenzenesulfonate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 2-methylbenzenesulfonate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 2-methylbenzenesulfonate is Cc1ccccc1S(=O)(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl 2-methylbenzenesulfonate?
The InChIKey is DYNGONKVZSWOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F4O3S/c1-7-4-2-3-5-8(7)18(15,16)17-6-10(13,14)9(11)12/h2-5,9H,6H2,1H3.
What are the key properties of 2,2,3,3-tetrafluoropropyl 2-methylbenzenesulfonate?
2,2,3,3-tetrafluoropropyl 2-methylbenzenesulfonate has a molecular weight of 286.25 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropyl 2-methylbenzenesulfonate is sourced from PubChem (CID 145096850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).