1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;tris(4-tert-butylphenyl)phosphane

C34H43F6O3PS — CID 171922881

IUPAC1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;tris(4-tert-butylphenyl)phosphane
SMILESCC(C)(C)c1ccc(P(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C30H39P.C4H4F6O3S/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;1-2(5,6)3(7,8)4(9,10)14(11,12)13/h10-21H,1-9H3;1H3,(H,11,12,13)
InChIKeyLHSYZAOEGITVMP-UHFFFAOYSA-N
MW676.74 g/mol
LogP9.09
Rot. Bonds6

About 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;tris(4-tert-butylphenyl)phosphane

1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;tris(4-tert-butylphenyl)phosphane (PubChem CID 171922881) has the molecular formula C34H43F6O3PS and a molecular weight of 676.74 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;tris(4-tert-butylphenyl)phosphane.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;tris(4-tert-butylphenyl)phosphane
PubChem CID171922881
Molecular FormulaC34H43F6O3PS
Molecular Weight676.74 g/mol
Exact Mass676.26
IUPAC Name1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;tris(4-tert-butylphenyl)phosphane
SMILESCC(C)(C)c1ccc(P(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C30H39P.C4H4F6O3S/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;1-2(5,6)3(7,8)4(9,10)14(11,12)13/h10-21H,1-9H3;1H3,(H,11,12,13)
InChIKeyLHSYZAOEGITVMP-UHFFFAOYSA-N
XLogP9.09
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.74
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;tris(4-tert-butylphenyl)phosphane?
The IUPAC name of 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;tris(4-tert-butylphenyl)phosphane (CID 171922881) is 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;tris(4-tert-butylphenyl)phosphane.
What is the SMILES notation for 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;tris(4-tert-butylphenyl)phosphane?
The canonical SMILES for 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;tris(4-tert-butylphenyl)phosphane is CC(C)(C)c1ccc(P(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;tris(4-tert-butylphenyl)phosphane?
The InChIKey is LHSYZAOEGITVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39P.C4H4F6O3S/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;1-2(5,6)3(7,8)4(9,10)14(11,12)13/h10-21H,1-9H3;1H3,(H,11,12,13).
What are the key properties of 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;tris(4-tert-butylphenyl)phosphane?
1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;tris(4-tert-butylphenyl)phosphane has a molecular weight of 676.74 g/mol, XLogP of 9.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;tris(4-tert-butylphenyl)phosphane is sourced from PubChem (CID 171922881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).