(4-butylphenyl)-(chloromethyl)-phenylsulfanium;trifluoromethanesulfonate

C18H20ClF3O3S2 — CID 87429986

IUPAC(4-butylphenyl)-(chloromethyl)-phenylsulfanium;trifluoromethanesulfonate
SMILESCCCCc1ccc([S+](CCl)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C17H20ClS.CHF3O3S/c1-2-3-7-15-10-12-17(13-11-15)19(14-18)16-8-5-4-6-9-16;2-1(3,4)8(5,6)7/h4-6,8-13H,2-3,7,14H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyQCQOGNKVMNAFHN-UHFFFAOYSA-M
MW440.94 g/mol
LogP5.31
Rot. Bonds6

About (4-butylphenyl)-(chloromethyl)-phenylsulfanium;trifluoromethanesulfonate

(4-butylphenyl)-(chloromethyl)-phenylsulfanium;trifluoromethanesulfonate (PubChem CID 87429986) has the molecular formula C18H20ClF3O3S2 and a molecular weight of 440.94 g/mol. Its IUPAC name is (4-butylphenyl)-(chloromethyl)-phenylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-butylphenyl)-(chloromethyl)-phenylsulfanium;trifluoromethanesulfonate
PubChem CID87429986
Molecular FormulaC18H20ClF3O3S2
Molecular Weight440.94 g/mol
Exact Mass440.05
IUPAC Name(4-butylphenyl)-(chloromethyl)-phenylsulfanium;trifluoromethanesulfonate
SMILESCCCCc1ccc([S+](CCl)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C17H20ClS.CHF3O3S/c1-2-3-7-15-10-12-17(13-11-15)19(14-18)16-8-5-4-6-9-16;2-1(3,4)8(5,6)7/h4-6,8-13H,2-3,7,14H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyQCQOGNKVMNAFHN-UHFFFAOYSA-M
XLogP5.31
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.94
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (4-butylphenyl)-(chloromethyl)-phenylsulfanium;trifluoromethanesulfonate 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

(4-butylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 159291945
phenyl-bis(4-propylphenyl)phosphanium;trifluoromethanesulfonate
CID 162187354
bis(4-hexylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172836354
difluoromethanesulfonate;(4-nonylphenyl)-diphenylsulfanium
CID 159227547
(4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 158064907
(4-methoxyphenyl)methyl-diphenylsulfanium;trifluoromethanesulfonate
CID 161364484
bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
CID 22342206
pentakis((4-butylphenyl)-diphenylsulfanium);pentakis(12,12,12-trifluorododecanoate)
CID 162036061
1-ethyl-4-nonylpyridin-1-ium;trifluoromethanesulfonate
CID 126664994
butylbenzene;carbonic acid
CID 158278492
disodium;undecylbenzene;sulfate
CID 159605897
(2-butoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 23133224

Frequently Asked Questions

What is the IUPAC name of (4-butylphenyl)-(chloromethyl)-phenylsulfanium;trifluoromethanesulfonate?
The IUPAC name of (4-butylphenyl)-(chloromethyl)-phenylsulfanium;trifluoromethanesulfonate (CID 87429986) is (4-butylphenyl)-(chloromethyl)-phenylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for (4-butylphenyl)-(chloromethyl)-phenylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for (4-butylphenyl)-(chloromethyl)-phenylsulfanium;trifluoromethanesulfonate is CCCCc1ccc([S+](CCl)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4-butylphenyl)-(chloromethyl)-phenylsulfanium;trifluoromethanesulfonate?
The InChIKey is QCQOGNKVMNAFHN-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20ClS.CHF3O3S/c1-2-3-7-15-10-12-17(13-11-15)19(14-18)16-8-5-4-6-9-16;2-1(3,4)8(5,6)7/h4-6,8-13H,2-3,7,14H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (4-butylphenyl)-(chloromethyl)-phenylsulfanium;trifluoromethanesulfonate?
(4-butylphenyl)-(chloromethyl)-phenylsulfanium;trifluoromethanesulfonate has a molecular weight of 440.94 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylphenyl)-(chloromethyl)-phenylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 87429986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).