dimethyl(phenacyl)sulfanium;tris[3,5-bis(trifluoromethyl)phenyl]-butylboranuide

C38H31BF18OS — CID 18982525

IUPACdimethyl(phenacyl)sulfanium;tris[3,5-bis(trifluoromethyl)phenyl]-butylboranuide
SMILESCCCC[B-](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[S+](C)CC(=O)c1ccccc1
InChIInChI=1S/C28H18BF18.C10H13OS/c1-2-3-4-29(20-8-14(23(30,31)32)5-15(9-20)24(33,34)35,21-10-16(25(36,37)38)6-17(11-21)26(39,40)41)22-12-18(27(42,43)44)7-19(13-22)28(45,46)47;1-12(2)8-10(11)9-6-4-3-5-7-9/h5-13H,2-4H2,1H3;3-7H,8H2,1-2H3/q-1;+1
InChIKeyMPTPDEHBAKIKQB-UHFFFAOYSA-N
MW888.51 g/mol
LogP11.82
Rot. Bonds9

About dimethyl(phenacyl)sulfanium;tris[3,5-bis(trifluoromethyl)phenyl]-butylboranuide

dimethyl(phenacyl)sulfanium;tris[3,5-bis(trifluoromethyl)phenyl]-butylboranuide (PubChem CID 18982525) has the molecular formula C38H31BF18OS and a molecular weight of 888.51 g/mol. Its IUPAC name is dimethyl(phenacyl)sulfanium;tris[3,5-bis(trifluoromethyl)phenyl]-butylboranuide.

Molecular Properties

Compound Namedimethyl(phenacyl)sulfanium;tris[3,5-bis(trifluoromethyl)phenyl]-butylboranuide
PubChem CID18982525
Molecular FormulaC38H31BF18OS
Molecular Weight888.51 g/mol
Exact Mass888.19
IUPAC Namedimethyl(phenacyl)sulfanium;tris[3,5-bis(trifluoromethyl)phenyl]-butylboranuide
SMILESCCCC[B-](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[S+](C)CC(=O)c1ccccc1
InChIInChI=1S/C28H18BF18.C10H13OS/c1-2-3-4-29(20-8-14(23(30,31)32)5-15(9-20)24(33,34)35,21-10-16(25(36,37)38)6-17(11-21)26(39,40)41)22-12-18(27(42,43)44)7-19(13-22)28(45,46)47;1-12(2)8-10(11)9-6-4-3-5-7-9/h5-13H,2-4H2,1H3;3-7H,8H2,1-2H3/q-1;+1
InChIKeyMPTPDEHBAKIKQB-UHFFFAOYSA-N
XLogP11.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.51
LogP ≤ 511.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl(phenacyl)sulfanium;tris[3,5-bis(trifluoromethyl)phenyl]-butylboranuide?
The IUPAC name of dimethyl(phenacyl)sulfanium;tris[3,5-bis(trifluoromethyl)phenyl]-butylboranuide (CID 18982525) is dimethyl(phenacyl)sulfanium;tris[3,5-bis(trifluoromethyl)phenyl]-butylboranuide.
What is the SMILES notation for dimethyl(phenacyl)sulfanium;tris[3,5-bis(trifluoromethyl)phenyl]-butylboranuide?
The canonical SMILES for dimethyl(phenacyl)sulfanium;tris[3,5-bis(trifluoromethyl)phenyl]-butylboranuide is CCCC[B-](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[S+](C)CC(=O)c1ccccc1.
What is the InChIKey of dimethyl(phenacyl)sulfanium;tris[3,5-bis(trifluoromethyl)phenyl]-butylboranuide?
The InChIKey is MPTPDEHBAKIKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18BF18.C10H13OS/c1-2-3-4-29(20-8-14(23(30,31)32)5-15(9-20)24(33,34)35,21-10-16(25(36,37)38)6-17(11-21)26(39,40)41)22-12-18(27(42,43)44)7-19(13-22)28(45,46)47;1-12(2)8-10(11)9-6-4-3-5-7-9/h5-13H,2-4H2,1H3;3-7H,8H2,1-2H3/q-1;+1.
What are the key properties of dimethyl(phenacyl)sulfanium;tris[3,5-bis(trifluoromethyl)phenyl]-butylboranuide?
dimethyl(phenacyl)sulfanium;tris[3,5-bis(trifluoromethyl)phenyl]-butylboranuide has a molecular weight of 888.51 g/mol, XLogP of 11.82, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(phenacyl)sulfanium;tris[3,5-bis(trifluoromethyl)phenyl]-butylboranuide is sourced from PubChem (CID 18982525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).