[3-(2,2-dimethylbutanoyloxy)phenyl]-phenyl-[4-(1,1,1-trifluoropropan-2-yl)phenyl]sulfanium

C27H28F3O2S+ — CID 155764741

IUPAC[3-(2,2-dimethylbutanoyloxy)phenyl]-phenyl-[4-(1,1,1-trifluoropropan-2-yl)phenyl]sulfanium
SMILESCCC(C)(C)C(=O)Oc1cccc([S+](c2ccccc2)c2ccc(C(C)C(F)(F)F)cc2)c1
InChIInChI=1S/C27H28F3O2S/c1-5-26(3,4)25(31)32-21-10-9-13-24(18-21)33(22-11-7-6-8-12-22)23-16-14-20(15-17-23)19(2)27(28,29)30/h6-19H,5H2,1-4H3/q+1
InChIKeyFYFCTDVEXHRNQN-UHFFFAOYSA-N
MW473.58 g/mol
LogP7.79
Rot. Bonds7

About [3-(2,2-dimethylbutanoyloxy)phenyl]-phenyl-[4-(1,1,1-trifluoropropan-2-yl)phenyl]sulfanium

[3-(2,2-dimethylbutanoyloxy)phenyl]-phenyl-[4-(1,1,1-trifluoropropan-2-yl)phenyl]sulfanium (PubChem CID 155764741) has the molecular formula C27H28F3O2S+ and a molecular weight of 473.58 g/mol. Its IUPAC name is [3-(2,2-dimethylbutanoyloxy)phenyl]-phenyl-[4-(1,1,1-trifluoropropan-2-yl)phenyl]sulfanium.

Molecular Properties

Compound Name[3-(2,2-dimethylbutanoyloxy)phenyl]-phenyl-[4-(1,1,1-trifluoropropan-2-yl)phenyl]sulfanium
PubChem CID155764741
Molecular FormulaC27H28F3O2S+
Molecular Weight473.58 g/mol
Exact Mass473.18
IUPAC Name[3-(2,2-dimethylbutanoyloxy)phenyl]-phenyl-[4-(1,1,1-trifluoropropan-2-yl)phenyl]sulfanium
SMILESCCC(C)(C)C(=O)Oc1cccc([S+](c2ccccc2)c2ccc(C(C)C(F)(F)F)cc2)c1
InChIInChI=1S/C27H28F3O2S/c1-5-26(3,4)25(31)32-21-10-9-13-24(18-21)33(22-11-7-6-8-12-22)23-16-14-20(15-17-23)19(2)27(28,29)30/h6-19H,5H2,1-4H3/q+1
InChIKeyFYFCTDVEXHRNQN-UHFFFAOYSA-N
XLogP7.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethylbutanoyloxy)phenyl]-phenyl-[4-(1,1,1-trifluoropropan-2-yl)phenyl]sulfanium?
The IUPAC name of [3-(2,2-dimethylbutanoyloxy)phenyl]-phenyl-[4-(1,1,1-trifluoropropan-2-yl)phenyl]sulfanium (CID 155764741) is [3-(2,2-dimethylbutanoyloxy)phenyl]-phenyl-[4-(1,1,1-trifluoropropan-2-yl)phenyl]sulfanium.
What is the SMILES notation for [3-(2,2-dimethylbutanoyloxy)phenyl]-phenyl-[4-(1,1,1-trifluoropropan-2-yl)phenyl]sulfanium?
The canonical SMILES for [3-(2,2-dimethylbutanoyloxy)phenyl]-phenyl-[4-(1,1,1-trifluoropropan-2-yl)phenyl]sulfanium is CCC(C)(C)C(=O)Oc1cccc([S+](c2ccccc2)c2ccc(C(C)C(F)(F)F)cc2)c1.
What is the InChIKey of [3-(2,2-dimethylbutanoyloxy)phenyl]-phenyl-[4-(1,1,1-trifluoropropan-2-yl)phenyl]sulfanium?
The InChIKey is FYFCTDVEXHRNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3O2S/c1-5-26(3,4)25(31)32-21-10-9-13-24(18-21)33(22-11-7-6-8-12-22)23-16-14-20(15-17-23)19(2)27(28,29)30/h6-19H,5H2,1-4H3/q+1.
What are the key properties of [3-(2,2-dimethylbutanoyloxy)phenyl]-phenyl-[4-(1,1,1-trifluoropropan-2-yl)phenyl]sulfanium?
[3-(2,2-dimethylbutanoyloxy)phenyl]-phenyl-[4-(1,1,1-trifluoropropan-2-yl)phenyl]sulfanium has a molecular weight of 473.58 g/mol, XLogP of 7.79, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dimethylbutanoyloxy)phenyl]-phenyl-[4-(1,1,1-trifluoropropan-2-yl)phenyl]sulfanium is sourced from PubChem (CID 155764741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).