[dibutyl(naphthalen-1-yl)-lambda4-sulfanyl] trifluoromethanesulfonate

C19H25F3O3S2 — CID 2782303

IUPAC[dibutyl(naphthalen-1-yl)-lambda4-sulfanyl] trifluoromethanesulfonate
SMILESCCCCS(CCCC)(OS(=O)(=O)C(F)(F)F)c1cccc2ccccc12
InChIInChI=1S/C19H25F3O3S2/c1-3-5-14-26(15-6-4-2,25-27(23,24)19(20,21)22)18-13-9-11-16-10-7-8-12-17(16)18/h7-13H,3-6,14-15H2,1-2H3
InChIKeyBXHHDVMDXKHDQD-UHFFFAOYSA-N
MW422.53 g/mol
LogP6.38
Rot. Bonds9

About [dibutyl(naphthalen-1-yl)-lambda4-sulfanyl] trifluoromethanesulfonate

[dibutyl(naphthalen-1-yl)-lambda4-sulfanyl] trifluoromethanesulfonate (PubChem CID 2782303) has the molecular formula C19H25F3O3S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is [dibutyl(naphthalen-1-yl)-lambda4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[dibutyl(naphthalen-1-yl)-lambda4-sulfanyl] trifluoromethanesulfonate
PubChem CID2782303
Molecular FormulaC19H25F3O3S2
Molecular Weight422.53 g/mol
Exact Mass422.12
IUPAC Name[dibutyl(naphthalen-1-yl)-lambda4-sulfanyl] trifluoromethanesulfonate
SMILESCCCCS(CCCC)(OS(=O)(=O)C(F)(F)F)c1cccc2ccccc12
InChIInChI=1S/C19H25F3O3S2/c1-3-5-14-26(15-6-4-2,25-27(23,24)19(20,21)22)18-13-9-11-16-10-7-8-12-17(16)18/h7-13H,3-6,14-15H2,1-2H3
InChIKeyBXHHDVMDXKHDQD-UHFFFAOYSA-N
XLogP6.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(Ethylsulfonyl)-1-naphthalenesulfonamide
CID 13296
(Naphthalen-1-yl)(diphenyl)sulfanium trifluoromethanesulfonate
CID 16217888
Benzene, dimethyl[(methylphenyl)sulfonyl]-
CID 169028
Dixylyl Sulfone
CID 15741776
Diphenyl(naphthyl)sulphonium triflate
CID 2782342
[(Tert-butyl)sulfonyl]naphthalene
CID 744864
t-Butyl 2-naphthyl sulfone
CID 804084
2-Prop-2-enylsulfonylnaphthalene
CID 851230
Naphthalene, 1-(hexylthio)-
CID 12158200
1-(Ethylthio)naphthalene
CID 12259273
1-Naphthyl benzyl sulfone
CID 12321739
n-Butylalpha-naphthyl sulfide
CID 14493160

Frequently Asked Questions

What is the IUPAC name of [dibutyl(naphthalen-1-yl)-lambda4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [dibutyl(naphthalen-1-yl)-lambda4-sulfanyl] trifluoromethanesulfonate (CID 2782303) is [dibutyl(naphthalen-1-yl)-lambda4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [dibutyl(naphthalen-1-yl)-lambda4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [dibutyl(naphthalen-1-yl)-lambda4-sulfanyl] trifluoromethanesulfonate is CCCCS(CCCC)(OS(=O)(=O)C(F)(F)F)c1cccc2ccccc12.
What is the InChIKey of [dibutyl(naphthalen-1-yl)-lambda4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is BXHHDVMDXKHDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3O3S2/c1-3-5-14-26(15-6-4-2,25-27(23,24)19(20,21)22)18-13-9-11-16-10-7-8-12-17(16)18/h7-13H,3-6,14-15H2,1-2H3.
What are the key properties of [dibutyl(naphthalen-1-yl)-lambda4-sulfanyl] trifluoromethanesulfonate?
[dibutyl(naphthalen-1-yl)-lambda4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 422.53 g/mol, XLogP of 6.38, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [dibutyl(naphthalen-1-yl)-lambda4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 2782303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).