2,2,2-trifluoroacetate;tris[2,4,6-tri(propan-2-yl)phenyl]sulfanium

C47H69F3O2S — CID 172737072

IUPAC2,2,2-trifluoroacetate;tris[2,4,6-tri(propan-2-yl)phenyl]sulfanium
SMILESCC(C)c1cc(C(C)C)c([S+](c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C45H69S.C2HF3O2/c1-25(2)34-19-37(28(7)8)43(38(20-34)29(9)10)46(44-39(30(11)12)21-35(26(3)4)22-40(44)31(13)14)45-41(32(15)16)23-36(27(5)6)24-42(45)33(17)18;3-2(4,5)1(6)7/h19-33H,1-18H3;(H,6,7)/q+1;/p-1
InChIKeyIOWLXRGEEYNQLS-UHFFFAOYSA-M
MW755.13 g/mol
LogP14.19
Rot. Bonds12

About 2,2,2-trifluoroacetate;tris[2,4,6-tri(propan-2-yl)phenyl]sulfanium

2,2,2-trifluoroacetate;tris[2,4,6-tri(propan-2-yl)phenyl]sulfanium (PubChem CID 172737072) has the molecular formula C47H69F3O2S and a molecular weight of 755.13 g/mol. Its IUPAC name is 2,2,2-trifluoroacetate;tris[2,4,6-tri(propan-2-yl)phenyl]sulfanium.

Molecular Properties

Compound Name2,2,2-trifluoroacetate;tris[2,4,6-tri(propan-2-yl)phenyl]sulfanium
PubChem CID172737072
Molecular FormulaC47H69F3O2S
Molecular Weight755.13 g/mol
Exact Mass754.50
IUPAC Name2,2,2-trifluoroacetate;tris[2,4,6-tri(propan-2-yl)phenyl]sulfanium
SMILESCC(C)c1cc(C(C)C)c([S+](c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C45H69S.C2HF3O2/c1-25(2)34-19-37(28(7)8)43(38(20-34)29(9)10)46(44-39(30(11)12)21-35(26(3)4)22-40(44)31(13)14)45-41(32(15)16)23-36(27(5)6)24-42(45)33(17)18;3-2(4,5)1(6)7/h19-33H,1-18H3;(H,6,7)/q+1;/p-1
InChIKeyIOWLXRGEEYNQLS-UHFFFAOYSA-M
XLogP14.19
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.13
LogP ≤ 514.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoroacetate;tris[2,4,6-tri(propan-2-yl)phenyl]sulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 101233862
CID 101233862
azane;2,4,6-tri(propan-2-yl)phenol
CID 174814858
4-methylbenzenesulfonate;phenyl-bis[2,4,6-tri(propan-2-yl)phenyl]sulfanium
CID 172866011
1-oxopropan-2-ylazanium;2,2,2-trifluoroacetate
CID 87355573
2-hydroxy-3,5-di(propan-2-yl)benzoic acid;zinc
CID 70405598
1,1-bis[2,4,6-tri(propan-2-yl)phenyl]propan-2-one
CID 100949370
chromium;bis(2-hydroxy-3,5-di(propan-2-yl)benzoic acid);hydrate
CID 11979740
magnesium bis(2,2,2-trifluoroacetate)
CID 11139550
zinc 2,2,2-trifluoroacetate
CID 22604677
sodium 2,2,2-trifluoroacetate
CID 517019
samarium;bis(2,2,2-trifluoroacetate)
CID 22462012
2-hydroxy-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]butane-1,3-dione
CID 10687054

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetate;tris[2,4,6-tri(propan-2-yl)phenyl]sulfanium?
The IUPAC name of 2,2,2-trifluoroacetate;tris[2,4,6-tri(propan-2-yl)phenyl]sulfanium (CID 172737072) is 2,2,2-trifluoroacetate;tris[2,4,6-tri(propan-2-yl)phenyl]sulfanium.
What is the SMILES notation for 2,2,2-trifluoroacetate;tris[2,4,6-tri(propan-2-yl)phenyl]sulfanium?
The canonical SMILES for 2,2,2-trifluoroacetate;tris[2,4,6-tri(propan-2-yl)phenyl]sulfanium is CC(C)c1cc(C(C)C)c([S+](c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetate;tris[2,4,6-tri(propan-2-yl)phenyl]sulfanium?
The InChIKey is IOWLXRGEEYNQLS-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H69S.C2HF3O2/c1-25(2)34-19-37(28(7)8)43(38(20-34)29(9)10)46(44-39(30(11)12)21-35(26(3)4)22-40(44)31(13)14)45-41(32(15)16)23-36(27(5)6)24-42(45)33(17)18;3-2(4,5)1(6)7/h19-33H,1-18H3;(H,6,7)/q+1;/p-1.
What are the key properties of 2,2,2-trifluoroacetate;tris[2,4,6-tri(propan-2-yl)phenyl]sulfanium?
2,2,2-trifluoroacetate;tris[2,4,6-tri(propan-2-yl)phenyl]sulfanium has a molecular weight of 755.13 g/mol, XLogP of 14.19, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetate;tris[2,4,6-tri(propan-2-yl)phenyl]sulfanium is sourced from PubChem (CID 172737072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).