trifluoromethanesulfonate;tris[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium

C37H45F3O12S2 — CID 18689276

IUPACtrifluoromethanesulfonate;tris[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
SMILESCC(C)(C)OC(=O)COc1ccc([S+](c2ccc(OCC(=O)OC(C)(C)C)cc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C36H45O9S.CHF3O3S/c1-34(2,3)43-31(37)22-40-25-10-16-28(17-11-25)46(29-18-12-26(13-19-29)41-23-32(38)44-35(4,5)6)30-20-14-27(15-21-30)42-24-33(39)45-36(7,8)9;2-1(3,4)8(5,6)7/h10-21H,22-24H2,1-9H3;(H,5,6,7)/q+1;/p-1
InChIKeyRMPABBAXJGNSSA-UHFFFAOYSA-M
MW802.88 g/mol
LogP6.99
Rot. Bonds12

About trifluoromethanesulfonate;tris[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium

trifluoromethanesulfonate;tris[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium (PubChem CID 18689276) has the molecular formula C37H45F3O12S2 and a molecular weight of 802.88 g/mol. Its IUPAC name is trifluoromethanesulfonate;tris[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium.

Molecular Properties

Compound Nametrifluoromethanesulfonate;tris[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
PubChem CID18689276
Molecular FormulaC37H45F3O12S2
Molecular Weight802.88 g/mol
Exact Mass802.23
IUPAC Nametrifluoromethanesulfonate;tris[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
SMILESCC(C)(C)OC(=O)COc1ccc([S+](c2ccc(OCC(=O)OC(C)(C)C)cc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C36H45O9S.CHF3O3S/c1-34(2,3)43-31(37)22-40-25-10-16-28(17-11-25)46(29-18-12-26(13-19-29)41-23-32(38)44-35(4,5)6)30-20-14-27(15-21-30)42-24-33(39)45-36(7,8)9;2-1(3,4)8(5,6)7/h10-21H,22-24H2,1-9H3;(H,5,6,7)/q+1;/p-1
InChIKeyRMPABBAXJGNSSA-UHFFFAOYSA-M
XLogP6.99
TPSA163.79 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.88
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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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Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonate;tris[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium?
The IUPAC name of trifluoromethanesulfonate;tris[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium (CID 18689276) is trifluoromethanesulfonate;tris[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium.
What is the SMILES notation for trifluoromethanesulfonate;tris[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium?
The canonical SMILES for trifluoromethanesulfonate;tris[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium is CC(C)(C)OC(=O)COc1ccc([S+](c2ccc(OCC(=O)OC(C)(C)C)cc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonate;tris[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium?
The InChIKey is RMPABBAXJGNSSA-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H45O9S.CHF3O3S/c1-34(2,3)43-31(37)22-40-25-10-16-28(17-11-25)46(29-18-12-26(13-19-29)41-23-32(38)44-35(4,5)6)30-20-14-27(15-21-30)42-24-33(39)45-36(7,8)9;2-1(3,4)8(5,6)7/h10-21H,22-24H2,1-9H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of trifluoromethanesulfonate;tris[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium?
trifluoromethanesulfonate;tris[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium has a molecular weight of 802.88 g/mol, XLogP of 6.99, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonate;tris[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium is sourced from PubChem (CID 18689276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).