[(4-butoxyphenyl)-dimethyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium

C13H20F3O4S2+ — CID 91451851

IUPAC[(4-butoxyphenyl)-dimethyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
SMILESCCCCOc1ccc(S(C)(C)[OH+]S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H19F3O4S2/c1-4-5-10-19-11-6-8-12(9-7-11)21(2,3)20-22(17,18)13(14,15)16/h6-9H,4-5,10H2,1-3H3/p+1
InChIKeyZNALKRNTZXYENP-UHFFFAOYSA-O
MW361.43 g/mol
LogP4.15
Rot. Bonds7

About [(4-butoxyphenyl)-dimethyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium

[(4-butoxyphenyl)-dimethyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium (PubChem CID 91451851) has the molecular formula C13H20F3O4S2+ and a molecular weight of 361.43 g/mol. Its IUPAC name is [(4-butoxyphenyl)-dimethyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium.

Molecular Properties

Compound Name[(4-butoxyphenyl)-dimethyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
PubChem CID91451851
Molecular FormulaC13H20F3O4S2+
Molecular Weight361.43 g/mol
Exact Mass361.07
IUPAC Name[(4-butoxyphenyl)-dimethyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
SMILESCCCCOc1ccc(S(C)(C)[OH+]S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H19F3O4S2/c1-4-5-10-19-11-6-8-12(9-7-11)21(2,3)20-22(17,18)13(14,15)16/h6-9H,4-5,10H2,1-3H3/p+1
InChIKeyZNALKRNTZXYENP-UHFFFAOYSA-O
XLogP4.15
TPSA56.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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Related Compounds

[(4-octadecoxyphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 90936085
1-pentoxy-4-(trifluoromethylsulfonyl)benzene
CID 121373523
sodium;4-hexadecoxybenzenesulfonic acid;hydride
CID 173418063
azane;4-(4-pentoxyphenoxy)benzenesulfonic acid
CID 173280419
1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene
CID 23437512
(4-butoxyphenyl)-phenyliodanium;diphenyliodanium;trifluoromethanesulfonate
CID 171926953
1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl)-4-pentoxybenzene
CID 88527521
(4-octadecoxyphenyl)-diphenyl-(trifluoromethyl)-λ4-sulfane
CID 69116517
sodium 4-undecoxybenzenesulfonate
CID 139816425
(4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 158064907
1-(4-butoxyphenyl)-4,4,4-trifluorobutan-1-one
CID 105106823
4-[(Z)-octadec-9-enoxy]benzenesulfonic acid
CID 88620500

Frequently Asked Questions

What is the IUPAC name of [(4-butoxyphenyl)-dimethyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
The IUPAC name of [(4-butoxyphenyl)-dimethyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium (CID 91451851) is [(4-butoxyphenyl)-dimethyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium.
What is the SMILES notation for [(4-butoxyphenyl)-dimethyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
The canonical SMILES for [(4-butoxyphenyl)-dimethyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium is CCCCOc1ccc(S(C)(C)[OH+]S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [(4-butoxyphenyl)-dimethyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
The InChIKey is ZNALKRNTZXYENP-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19F3O4S2/c1-4-5-10-19-11-6-8-12(9-7-11)21(2,3)20-22(17,18)13(14,15)16/h6-9H,4-5,10H2,1-3H3/p+1.
What are the key properties of [(4-butoxyphenyl)-dimethyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
[(4-butoxyphenyl)-dimethyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium has a molecular weight of 361.43 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-butoxyphenyl)-dimethyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium is sourced from PubChem (CID 91451851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).