1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate

C26H24F4O6S2 — CID 155623565

IUPAC1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate
SMILESCC1(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OCCO1
InChIInChI=1S/C26H24F4O6S2/c1-24(35-17-18-36-24)19-7-11-22(12-8-19)37(21-5-3-2-4-6-21)23-13-9-20(10-14-23)34-16-15-25(27,28)26(29,30)38(31,32)33/h2-14H,15-18H2,1H3
InChIKeyNBGNXVDOEQYVHN-UHFFFAOYSA-N
MW572.60 g/mol
LogP5.54
Rot. Bonds10

About 1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate

1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate (PubChem CID 155623565) has the molecular formula C26H24F4O6S2 and a molecular weight of 572.60 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate
PubChem CID155623565
Molecular FormulaC26H24F4O6S2
Molecular Weight572.60 g/mol
Exact Mass572.10
IUPAC Name1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate
SMILESCC1(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OCCO1
InChIInChI=1S/C26H24F4O6S2/c1-24(35-17-18-36-24)19-7-11-22(12-8-19)37(21-5-3-2-4-6-21)23-13-9-20(10-14-23)34-16-15-25(27,28)26(29,30)38(31,32)33/h2-14H,15-18H2,1H3
InChIKeyNBGNXVDOEQYVHN-UHFFFAOYSA-N
XLogP5.54
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.60
LogP ≤ 55.54
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': '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-tetrafluoro-4-[4-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate?
The IUPAC name of 1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate (CID 155623565) is 1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate.
What is the SMILES notation for 1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate?
The canonical SMILES for 1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate is CC1(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OCCO1.
What is the InChIKey of 1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate?
The InChIKey is NBGNXVDOEQYVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4O6S2/c1-24(35-17-18-36-24)19-7-11-22(12-8-19)37(21-5-3-2-4-6-21)23-13-9-20(10-14-23)34-16-15-25(27,28)26(29,30)38(31,32)33/h2-14H,15-18H2,1H3.
What are the key properties of 1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate?
1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate has a molecular weight of 572.60 g/mol, XLogP of 5.54, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate is sourced from PubChem (CID 155623565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).