2-(1,1,1-trifluoropropan-2-yloxy)ethyl 4-methylbenzenesulfonate

C12H15F3O4S — CID 89453267

IUPAC2-(1,1,1-trifluoropropan-2-yloxy)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOC(C)C(F)(F)F)cc1
InChIInChI=1S/C12H15F3O4S/c1-9-3-5-11(6-4-9)20(16,17)19-8-7-18-10(2)12(13,14)15/h3-6,10H,7-8H2,1-2H3
InChIKeyQAFWFLOVQOPEHO-UHFFFAOYSA-N
MW312.31 g/mol
LogP2.67
Rot. Bonds6

About 2-(1,1,1-trifluoropropan-2-yloxy)ethyl 4-methylbenzenesulfonate

2-(1,1,1-trifluoropropan-2-yloxy)ethyl 4-methylbenzenesulfonate (PubChem CID 89453267) has the molecular formula C12H15F3O4S and a molecular weight of 312.31 g/mol. Its IUPAC name is 2-(1,1,1-trifluoropropan-2-yloxy)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(1,1,1-trifluoropropan-2-yloxy)ethyl 4-methylbenzenesulfonate
PubChem CID89453267
Molecular FormulaC12H15F3O4S
Molecular Weight312.31 g/mol
Exact Mass312.06
IUPAC Name2-(1,1,1-trifluoropropan-2-yloxy)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOC(C)C(F)(F)F)cc1
InChIInChI=1S/C12H15F3O4S/c1-9-3-5-11(6-4-9)20(16,17)19-8-7-18-10(2)12(13,14)15/h3-6,10H,7-8H2,1-2H3
InChIKeyQAFWFLOVQOPEHO-UHFFFAOYSA-N
XLogP2.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 52.67
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'}

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Related Compounds

ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
3-propan-2-yloxypropyl 4-methylbenzenesulfonate
CID 87407021
2-ethoxy-1,1,1-trifluoroethane;2-(2,2,2-trifluoroethoxy)ethyl 4-methylbenzenesulfonate
CID 159576980
5,5,6,6,6-pentafluorohexyl 4-methylbenzenesulfonate
CID 139711244
3-(trifluoromethyl)nonyl 4-methylbenzenesulfonate
CID 19102388
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 123132120
1-(18F)fluoropropane;propyl 4-methylbenzenesulfonate
CID 161058369
2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
CID 10723571
[(2R)-3-fluoro-3-methylbutan-2-yl] 4-methylbenzenesulfonate
CID 134895663
[(3R)-3-hydroxy-4-methylpentyl] 4-methylbenzenesulfonate
CID 129395526
4-aminopentyl 4-methylbenzenesulfonate
CID 139903943
3-methylhexyl 4-methylbenzenesulfonate
CID 126653176

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1-trifluoropropan-2-yloxy)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(1,1,1-trifluoropropan-2-yloxy)ethyl 4-methylbenzenesulfonate (CID 89453267) is 2-(1,1,1-trifluoropropan-2-yloxy)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(1,1,1-trifluoropropan-2-yloxy)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(1,1,1-trifluoropropan-2-yloxy)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOC(C)C(F)(F)F)cc1.
What is the InChIKey of 2-(1,1,1-trifluoropropan-2-yloxy)ethyl 4-methylbenzenesulfonate?
The InChIKey is QAFWFLOVQOPEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O4S/c1-9-3-5-11(6-4-9)20(16,17)19-8-7-18-10(2)12(13,14)15/h3-6,10H,7-8H2,1-2H3.
What are the key properties of 2-(1,1,1-trifluoropropan-2-yloxy)ethyl 4-methylbenzenesulfonate?
2-(1,1,1-trifluoropropan-2-yloxy)ethyl 4-methylbenzenesulfonate has a molecular weight of 312.31 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1-trifluoropropan-2-yloxy)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 89453267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).