[4-[2-[5-(4,4-dimethyl-3-oxopentyl)-4-methylthiophen-2-yl]butan-2-yl]-2-methylphenyl] trifluoromethanesulfonate

C24H31F3O4S2 — CID 162579349

IUPAC[4-[2-[5-(4,4-dimethyl-3-oxopentyl)-4-methylthiophen-2-yl]butan-2-yl]-2-methylphenyl] trifluoromethanesulfonate
SMILESCCC(C)(c1ccc(OS(=O)(=O)C(F)(F)F)c(C)c1)c1cc(C)c(CCC(=O)C(C)(C)C)s1
InChIInChI=1S/C24H31F3O4S2/c1-8-23(7,21-14-16(3)19(32-21)11-12-20(28)22(4,5)6)17-9-10-18(15(2)13-17)31-33(29,30)24(25,26)27/h9-10,13-14H,8,11-12H2,1-7H3
InChIKeySUCUGUFBERTJFI-UHFFFAOYSA-N
MW504.64 g/mol
LogP6.86
Rot. Bonds8

About [4-[2-[5-(4,4-dimethyl-3-oxopentyl)-4-methylthiophen-2-yl]butan-2-yl]-2-methylphenyl] trifluoromethanesulfonate

[4-[2-[5-(4,4-dimethyl-3-oxopentyl)-4-methylthiophen-2-yl]butan-2-yl]-2-methylphenyl] trifluoromethanesulfonate (PubChem CID 162579349) has the molecular formula C24H31F3O4S2 and a molecular weight of 504.64 g/mol. Its IUPAC name is [4-[2-[5-(4,4-dimethyl-3-oxopentyl)-4-methylthiophen-2-yl]butan-2-yl]-2-methylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[2-[5-(4,4-dimethyl-3-oxopentyl)-4-methylthiophen-2-yl]butan-2-yl]-2-methylphenyl] trifluoromethanesulfonate
PubChem CID162579349
Molecular FormulaC24H31F3O4S2
Molecular Weight504.64 g/mol
Exact Mass504.16
IUPAC Name[4-[2-[5-(4,4-dimethyl-3-oxopentyl)-4-methylthiophen-2-yl]butan-2-yl]-2-methylphenyl] trifluoromethanesulfonate
SMILESCCC(C)(c1ccc(OS(=O)(=O)C(F)(F)F)c(C)c1)c1cc(C)c(CCC(=O)C(C)(C)C)s1
InChIInChI=1S/C24H31F3O4S2/c1-8-23(7,21-14-16(3)19(32-21)11-12-20(28)22(4,5)6)17-9-10-18(15(2)13-17)31-33(29,30)24(25,26)27/h9-10,13-14H,8,11-12H2,1-7H3
InChIKeySUCUGUFBERTJFI-UHFFFAOYSA-N
XLogP6.86
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.64
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-1-[2-methyl-4-[3-[4-methyl-5-(methylsulfonylmethyl)thiophen-2-yl]pentan-3-yl]phenoxy]butan-2-one
CID 10073151
[4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate
CID 58598268
(2-methyl-4-pentylphenyl) trifluoromethanesulfonate
CID 91185525
[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl] ethanesulfonate
CID 11408888
2-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]sulfonylacetic acid
CID 11249140
ethyl (E)-3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
CID 87382050
5-[3-[4-(4,4-dimethyl-3-oxopentyl)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-sulfonamide;methyl acetate
CID 68625259
4-[4-[2-[4-(4-carboxyphenoxy)-3-methylphenyl]butan-2-yl]-2-methylphenoxy]benzoic acid
CID 23140752
4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate
CID 159486614
3-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophen-2-yl]sulfinyl-methylamino]propanoic acid
CID 142836783
(4-tert-butyl-2-iodophenyl) trifluoromethanesulfonate
CID 121223682
2-methyl-4-(4-propylphenyl)phenol;[2-methyl-4-(4-propylphenyl)phenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 158365524

Frequently Asked Questions

What is the IUPAC name of [4-[2-[5-(4,4-dimethyl-3-oxopentyl)-4-methylthiophen-2-yl]butan-2-yl]-2-methylphenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[2-[5-(4,4-dimethyl-3-oxopentyl)-4-methylthiophen-2-yl]butan-2-yl]-2-methylphenyl] trifluoromethanesulfonate (CID 162579349) is [4-[2-[5-(4,4-dimethyl-3-oxopentyl)-4-methylthiophen-2-yl]butan-2-yl]-2-methylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[2-[5-(4,4-dimethyl-3-oxopentyl)-4-methylthiophen-2-yl]butan-2-yl]-2-methylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[2-[5-(4,4-dimethyl-3-oxopentyl)-4-methylthiophen-2-yl]butan-2-yl]-2-methylphenyl] trifluoromethanesulfonate is CCC(C)(c1ccc(OS(=O)(=O)C(F)(F)F)c(C)c1)c1cc(C)c(CCC(=O)C(C)(C)C)s1.
What is the InChIKey of [4-[2-[5-(4,4-dimethyl-3-oxopentyl)-4-methylthiophen-2-yl]butan-2-yl]-2-methylphenyl] trifluoromethanesulfonate?
The InChIKey is SUCUGUFBERTJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3O4S2/c1-8-23(7,21-14-16(3)19(32-21)11-12-20(28)22(4,5)6)17-9-10-18(15(2)13-17)31-33(29,30)24(25,26)27/h9-10,13-14H,8,11-12H2,1-7H3.
What are the key properties of [4-[2-[5-(4,4-dimethyl-3-oxopentyl)-4-methylthiophen-2-yl]butan-2-yl]-2-methylphenyl] trifluoromethanesulfonate?
[4-[2-[5-(4,4-dimethyl-3-oxopentyl)-4-methylthiophen-2-yl]butan-2-yl]-2-methylphenyl] trifluoromethanesulfonate has a molecular weight of 504.64 g/mol, XLogP of 6.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[5-(4,4-dimethyl-3-oxopentyl)-4-methylthiophen-2-yl]butan-2-yl]-2-methylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 162579349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).