4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenol;[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate

C29H32F6O6S — CID 159042953

IUPAC4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenol;[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(C(C)C)c(O)cc1C(F)(F)F.COc1cc(C(C)C)c(OS(=O)(=O)c2ccc(C)cc2)cc1C(F)(F)F
InChIInChI=1S/C18H19F3O4S.C11H13F3O2/c1-11(2)14-9-17(24-4)15(18(19,20)21)10-16(14)25-26(22,23)13-7-5-12(3)6-8-13;1-6(2)7-4-10(16-3)8(5-9(7)15)11(12,13)14/h5-11H,1-4H3;4-6,15H,1-3H3
InChIKeyJWHKQUFMJMYOCB-UHFFFAOYSA-N
MW622.62 g/mol
LogP8.46
Rot. Bonds7

About 4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenol;[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate

4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenol;[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate (PubChem CID 159042953) has the molecular formula C29H32F6O6S and a molecular weight of 622.62 g/mol. Its IUPAC name is 4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenol;[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenol;[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate
PubChem CID159042953
Molecular FormulaC29H32F6O6S
Molecular Weight622.62 g/mol
Exact Mass622.18
IUPAC Name4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenol;[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(C(C)C)c(O)cc1C(F)(F)F.COc1cc(C(C)C)c(OS(=O)(=O)c2ccc(C)cc2)cc1C(F)(F)F
InChIInChI=1S/C18H19F3O4S.C11H13F3O2/c1-11(2)14-9-17(24-4)15(18(19,20)21)10-16(14)25-26(22,23)13-7-5-12(3)6-8-13;1-6(2)7-4-10(16-3)8(5-9(7)15)11(12,13)14/h5-11H,1-4H3;4-6,15H,1-3H3
InChIKeyJWHKQUFMJMYOCB-UHFFFAOYSA-N
XLogP8.46
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.62
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-acetyl-5-iodo-4-methoxyphenyl) 4-methylbenzenesulfonate;(2-acetyl-4-methoxyphenyl) 4-methylbenzenesulfonate;4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenol;5-[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenoxy]pyrimidine-2,4-diamine;[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate
CID 158091888
(5-iodo-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate
CID 157179404
potassium;ethanol;methane;4-methoxy-3-nitro-2-propan-2-ylphenol;4-methoxy-5-nitro-2-propan-2-ylphenol;(4-methoxy-3-nitro-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-5-nitro-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;hydroxide
CID 158041568
(5-acetyl-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;[5-(2-bromoacetyl)-4-methoxy-2-propan-2-ylphenyl] 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;4-methoxy-2-propan-2-yl-5-(1,3-thiazol-4-yl)phenol;[4-methoxy-2-propan-2-yl-5-(1,3-thiazol-4-yl)phenyl] 4-methylbenzenesulfonate
CID 161258552
5-ethylsulfonyl-4-methoxy-2-propan-2-ylphenol
CID 139270330
2-methoxy-4,5-bis(trifluoromethyl)phenol
CID 118852194
2-methoxy-4-[(1S)-1-(4-methylphenyl)sulfonylethyl]phenol
CID 92524489
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205
5-methoxy-2-methyl-4-(trifluoromethyl)phenol
CID 142839437
[4-(2-hydroxyanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate
CID 5268808
N-(5-iodo-4-methoxy-2-propan-2-ylphenyl)-4-methylbenzenesulfonamide
CID 130474358
1-methoxy-4-methyl-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 118627739

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenol;[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of 4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenol;[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate (CID 159042953) is 4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenol;[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for 4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenol;[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for 4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenol;[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate is COc1cc(C(C)C)c(O)cc1C(F)(F)F.COc1cc(C(C)C)c(OS(=O)(=O)c2ccc(C)cc2)cc1C(F)(F)F.
What is the InChIKey of 4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenol;[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is JWHKQUFMJMYOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3O4S.C11H13F3O2/c1-11(2)14-9-17(24-4)15(18(19,20)21)10-16(14)25-26(22,23)13-7-5-12(3)6-8-13;1-6(2)7-4-10(16-3)8(5-9(7)15)11(12,13)14/h5-11H,1-4H3;4-6,15H,1-3H3.
What are the key properties of 4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenol;[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate?
4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenol;[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 622.62 g/mol, XLogP of 8.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenol;[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 159042953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).