trifluoromethyl 4-(3,5-ditert-butylphenyl)-2-methyl-1H-indene-1-sulfonate

C25H29F3O3S — CID 174905417

IUPACtrifluoromethyl 4-(3,5-ditert-butylphenyl)-2-methyl-1H-indene-1-sulfonate
SMILESCC1=Cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cccc2C1S(=O)(=O)OC(F)(F)F
InChIInChI=1S/C25H29F3O3S/c1-15-11-21-19(9-8-10-20(21)22(15)32(29,30)31-25(26,27)28)16-12-17(23(2,3)4)14-18(13-16)24(5,6)7/h8-14,22H,1-7H3
InChIKeyOYNMFZIJNLUSIZ-UHFFFAOYSA-N
MW466.57 g/mol
LogP7.27
Rot. Bonds3

About trifluoromethyl 4-(3,5-ditert-butylphenyl)-2-methyl-1H-indene-1-sulfonate

trifluoromethyl 4-(3,5-ditert-butylphenyl)-2-methyl-1H-indene-1-sulfonate (PubChem CID 174905417) has the molecular formula C25H29F3O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is trifluoromethyl 4-(3,5-ditert-butylphenyl)-2-methyl-1H-indene-1-sulfonate.

Molecular Properties

Compound Nametrifluoromethyl 4-(3,5-ditert-butylphenyl)-2-methyl-1H-indene-1-sulfonate
PubChem CID174905417
Molecular FormulaC25H29F3O3S
Molecular Weight466.57 g/mol
Exact Mass466.18
IUPAC Nametrifluoromethyl 4-(3,5-ditert-butylphenyl)-2-methyl-1H-indene-1-sulfonate
SMILESCC1=Cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cccc2C1S(=O)(=O)OC(F)(F)F
InChIInChI=1S/C25H29F3O3S/c1-15-11-21-19(9-8-10-20(21)22(15)32(29,30)31-25(26,27)28)16-12-17(23(2,3)4)14-18(13-16)24(5,6)7/h8-14,22H,1-7H3
InChIKeyOYNMFZIJNLUSIZ-UHFFFAOYSA-N
XLogP7.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trifluoromethyl 4-(3,5-ditert-butylphenyl)-2-methyl-1H-indene-1-sulfonate?
The IUPAC name of trifluoromethyl 4-(3,5-ditert-butylphenyl)-2-methyl-1H-indene-1-sulfonate (CID 174905417) is trifluoromethyl 4-(3,5-ditert-butylphenyl)-2-methyl-1H-indene-1-sulfonate.
What is the SMILES notation for trifluoromethyl 4-(3,5-ditert-butylphenyl)-2-methyl-1H-indene-1-sulfonate?
The canonical SMILES for trifluoromethyl 4-(3,5-ditert-butylphenyl)-2-methyl-1H-indene-1-sulfonate is CC1=Cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cccc2C1S(=O)(=O)OC(F)(F)F.
What is the InChIKey of trifluoromethyl 4-(3,5-ditert-butylphenyl)-2-methyl-1H-indene-1-sulfonate?
The InChIKey is OYNMFZIJNLUSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3O3S/c1-15-11-21-19(9-8-10-20(21)22(15)32(29,30)31-25(26,27)28)16-12-17(23(2,3)4)14-18(13-16)24(5,6)7/h8-14,22H,1-7H3.
What are the key properties of trifluoromethyl 4-(3,5-ditert-butylphenyl)-2-methyl-1H-indene-1-sulfonate?
trifluoromethyl 4-(3,5-ditert-butylphenyl)-2-methyl-1H-indene-1-sulfonate has a molecular weight of 466.57 g/mol, XLogP of 7.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl 4-(3,5-ditert-butylphenyl)-2-methyl-1H-indene-1-sulfonate is sourced from PubChem (CID 174905417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).