4-propan-2-ylphenol;trifluoromethanesulfonate

C10H12F3O4S- — CID 91607276

IUPAC4-propan-2-ylphenol;trifluoromethanesulfonate
SMILESCC(C)c1ccc(O)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H12O.CHF3O3S/c1-7(2)8-3-5-9(10)6-4-8;2-1(3,4)8(5,6)7/h3-7,10H,1-2H3;(H,5,6,7)/p-1
InChIKeyMSINLDGVQHJSKV-UHFFFAOYSA-M
MW285.26 g/mol
LogP2.57
Rot. Bonds1

About 4-propan-2-ylphenol;trifluoromethanesulfonate

4-propan-2-ylphenol;trifluoromethanesulfonate (PubChem CID 91607276) has the molecular formula C10H12F3O4S- and a molecular weight of 285.26 g/mol. Its IUPAC name is 4-propan-2-ylphenol;trifluoromethanesulfonate.

Molecular Properties

Compound Name4-propan-2-ylphenol;trifluoromethanesulfonate
PubChem CID91607276
Molecular FormulaC10H12F3O4S-
Molecular Weight285.26 g/mol
Exact Mass285.04
IUPAC Name4-propan-2-ylphenol;trifluoromethanesulfonate
SMILESCC(C)c1ccc(O)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H12O.CHF3O3S/c1-7(2)8-3-5-9(10)6-4-8;2-1(3,4)8(5,6)7/h3-7,10H,1-2H3;(H,5,6,7)/p-1
InChIKeyMSINLDGVQHJSKV-UHFFFAOYSA-M
XLogP2.57
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

bis(4-propan-2-ylphenyl)iodanium;trifluoromethanesulfonate
CID 158145244
imino-oxo-(4-propan-2-ylphenyl)-(trifluoromethyl)-λ6-sulfane
CID 167284370
methane;4-propan-2-ylphenol
CID 159328733
CID 174824648
CID 174824648
4-[(4-hydroxyphenyl)-(4-propan-2-ylphenyl)methyl]phenol
CID 22648594
trifluoromethyl 4-propan-2-ylbenzenesulfonate
CID 175209424
carbanylium;(4-propan-2-ylphenyl)sulfonyl-(trifluoromethylsulfonyl)azanide
CID 158994806
4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]phenol
CID 122603280
4-(4-propan-2-ylanilino)phenol
CID 21326552
(4-hydroxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
CID 158624567
bis(4-fluorophenyl)-(4-hydroxyphenyl)sulfanium;trifluoromethanesulfonate
CID 18411309
ethane;methanol;4-[2-(4-propan-2-ylphenyl)propan-2-yl]phenol
CID 144897116

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-ylphenol;trifluoromethanesulfonate?
The IUPAC name of 4-propan-2-ylphenol;trifluoromethanesulfonate (CID 91607276) is 4-propan-2-ylphenol;trifluoromethanesulfonate.
What is the SMILES notation for 4-propan-2-ylphenol;trifluoromethanesulfonate?
The canonical SMILES for 4-propan-2-ylphenol;trifluoromethanesulfonate is CC(C)c1ccc(O)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 4-propan-2-ylphenol;trifluoromethanesulfonate?
The InChIKey is MSINLDGVQHJSKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O.CHF3O3S/c1-7(2)8-3-5-9(10)6-4-8;2-1(3,4)8(5,6)7/h3-7,10H,1-2H3;(H,5,6,7)/p-1.
What are the key properties of 4-propan-2-ylphenol;trifluoromethanesulfonate?
4-propan-2-ylphenol;trifluoromethanesulfonate has a molecular weight of 285.26 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylphenol;trifluoromethanesulfonate is sourced from PubChem (CID 91607276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).