2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tris[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium

C40H47F7O12S2 — CID 18945806

IUPAC2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;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-])CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C36H45O9S.C4H3F7O3S/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;5-2(6,1-15(12,13)14)3(7,8)4(9,10)11/h10-21H,22-24H2,1-9H3;1H2,(H,12,13,14)/q+1;/p-1
InChIKeyOQXOBEORPYDAMU-UHFFFAOYSA-M
MW916.92 g/mol
LogP8.31
Rot. Bonds15

About 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tris[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium

2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tris[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium (PubChem CID 18945806) has the molecular formula C40H47F7O12S2 and a molecular weight of 916.92 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tris[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tris[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
PubChem CID18945806
Molecular FormulaC40H47F7O12S2
Molecular Weight916.92 g/mol
Exact Mass916.24
IUPAC Name2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;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-])CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C36H45O9S.C4H3F7O3S/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;5-2(6,1-15(12,13)14)3(7,8)4(9,10)11/h10-21H,22-24H2,1-9H3;1H2,(H,12,13,14)/q+1;/p-1
InChIKeyOQXOBEORPYDAMU-UHFFFAOYSA-M
XLogP8.31
TPSA163.79 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.92
LogP ≤ 58.31
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tris[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tris[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium (CID 18945806) is 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tris[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tris[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;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-])CC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tris[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium?
The InChIKey is OQXOBEORPYDAMU-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H45O9S.C4H3F7O3S/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;5-2(6,1-15(12,13)14)3(7,8)4(9,10)11/h10-21H,22-24H2,1-9H3;1H2,(H,12,13,14)/q+1;/p-1.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tris[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium?
2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tris[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium has a molecular weight of 916.92 g/mol, XLogP of 8.31, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tris[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium is sourced from PubChem (CID 18945806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).