1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenylsulfanylbenzene;toluene

C23H22F6O3S2 — CID 171922932

IUPAC1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenylsulfanylbenzene;toluene
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.Cc1ccccc1.c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C12H10S.C7H8.C4H4F6O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-7-5-3-2-4-6-7;1-2(5,6)3(7,8)4(9,10)14(11,12)13/h1-10H;2-6H,1H3;1H3,(H,11,12,13)
InChIKeyBNHDEZZPCQDVDM-UHFFFAOYSA-N
MW524.55 g/mol
LogP7.59
Rot. Bonds5

About 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenylsulfanylbenzene;toluene

1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenylsulfanylbenzene;toluene (PubChem CID 171922932) has the molecular formula C23H22F6O3S2 and a molecular weight of 524.55 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenylsulfanylbenzene;toluene.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenylsulfanylbenzene;toluene
PubChem CID171922932
Molecular FormulaC23H22F6O3S2
Molecular Weight524.55 g/mol
Exact Mass524.09
IUPAC Name1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenylsulfanylbenzene;toluene
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.Cc1ccccc1.c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C12H10S.C7H8.C4H4F6O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-7-5-3-2-4-6-7;1-2(5,6)3(7,8)4(9,10)14(11,12)13/h1-10H;2-6H,1H3;1H3,(H,11,12,13)
InChIKeyBNHDEZZPCQDVDM-UHFFFAOYSA-N
XLogP7.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.55
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenylsulfanylbenzene;toluene?
The IUPAC name of 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenylsulfanylbenzene;toluene (CID 171922932) is 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenylsulfanylbenzene;toluene.
What is the SMILES notation for 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenylsulfanylbenzene;toluene?
The canonical SMILES for 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenylsulfanylbenzene;toluene is CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.Cc1ccccc1.c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenylsulfanylbenzene;toluene?
The InChIKey is BNHDEZZPCQDVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10S.C7H8.C4H4F6O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-7-5-3-2-4-6-7;1-2(5,6)3(7,8)4(9,10)14(11,12)13/h1-10H;2-6H,1H3;1H3,(H,11,12,13).
What are the key properties of 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenylsulfanylbenzene;toluene?
1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenylsulfanylbenzene;toluene has a molecular weight of 524.55 g/mol, XLogP of 7.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenylsulfanylbenzene;toluene is sourced from PubChem (CID 171922932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).