[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate

C29H27F3O6S2 — CID 87240782

IUPAC[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate
SMILESCOc1c(C(=O)OC(C)(C)C)cc2ccccc2c1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C28H27O3S.CHF3O3S/c1-28(2,3)31-27(29)24-19-20-13-11-12-18-23(20)26(25(24)30-4)32(21-14-7-5-8-15-21)22-16-9-6-10-17-22;2-1(3,4)8(5,6)7/h5-19H,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyUKOISDYFYRFGBF-UHFFFAOYSA-M
MW592.66 g/mol
LogP6.95
Rot. Bonds5

About [2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate

[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate (PubChem CID 87240782) has the molecular formula C29H27F3O6S2 and a molecular weight of 592.66 g/mol. Its IUPAC name is [2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate
PubChem CID87240782
Molecular FormulaC29H27F3O6S2
Molecular Weight592.66 g/mol
Exact Mass592.12
IUPAC Name[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate
SMILESCOc1c(C(=O)OC(C)(C)C)cc2ccccc2c1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C28H27O3S.CHF3O3S/c1-28(2,3)31-27(29)24-19-20-13-11-12-18-23(20)26(25(24)30-4)32(21-14-7-5-8-15-21)22-16-9-6-10-17-22;2-1(3,4)8(5,6)7/h5-19H,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyUKOISDYFYRFGBF-UHFFFAOYSA-M
XLogP6.95
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.66
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate?
The IUPAC name of [2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate (CID 87240782) is [2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for [2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for [2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate is COc1c(C(=O)OC(C)(C)C)cc2ccccc2c1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate?
The InChIKey is UKOISDYFYRFGBF-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H27O3S.CHF3O3S/c1-28(2,3)31-27(29)24-19-20-13-11-12-18-23(20)26(25(24)30-4)32(21-14-7-5-8-15-21)22-16-9-6-10-17-22;2-1(3,4)8(5,6)7/h5-19H,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of [2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate?
[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate has a molecular weight of 592.66 g/mol, XLogP of 6.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 87240782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).