4-[4-[[4-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2-trifluorobutane-1-sulfonate

C27H25F5O6S2 — CID 155623543

IUPAC4-[4-[[4-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2-trifluorobutane-1-sulfonate
SMILESCC1(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OCC(F)(F)CO1
InChIInChI=1S/C27H25F5O6S2/c1-25(37-17-26(29,30)18-38-25)19-7-11-22(12-8-19)39(21-5-3-2-4-6-21)23-13-9-20(10-14-23)36-16-15-24(28)27(31,32)40(33,34)35/h2-14,24H,15-18H2,1H3
InChIKeyGFLMLUFOJUPWIT-UHFFFAOYSA-N
MW604.62 g/mol
LogP5.88
Rot. Bonds10

About 4-[4-[[4-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2-trifluorobutane-1-sulfonate

4-[4-[[4-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2-trifluorobutane-1-sulfonate (PubChem CID 155623543) has the molecular formula C27H25F5O6S2 and a molecular weight of 604.62 g/mol. Its IUPAC name is 4-[4-[[4-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2-trifluorobutane-1-sulfonate.

Molecular Properties

Compound Name4-[4-[[4-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2-trifluorobutane-1-sulfonate
PubChem CID155623543
Molecular FormulaC27H25F5O6S2
Molecular Weight604.62 g/mol
Exact Mass604.10
IUPAC Name4-[4-[[4-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2-trifluorobutane-1-sulfonate
SMILESCC1(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OCC(F)(F)CO1
InChIInChI=1S/C27H25F5O6S2/c1-25(37-17-26(29,30)18-38-25)19-7-11-22(12-8-19)39(21-5-3-2-4-6-21)23-13-9-20(10-14-23)36-16-15-24(28)27(31,32)40(33,34)35/h2-14,24H,15-18H2,1H3
InChIKeyGFLMLUFOJUPWIT-UHFFFAOYSA-N
XLogP5.88
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.62
LogP ≤ 55.88
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2-trifluorobutane-1-sulfonate?
The IUPAC name of 4-[4-[[4-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2-trifluorobutane-1-sulfonate (CID 155623543) is 4-[4-[[4-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2-trifluorobutane-1-sulfonate.
What is the SMILES notation for 4-[4-[[4-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2-trifluorobutane-1-sulfonate?
The canonical SMILES for 4-[4-[[4-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2-trifluorobutane-1-sulfonate is CC1(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OCC(F)(F)CO1.
What is the InChIKey of 4-[4-[[4-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2-trifluorobutane-1-sulfonate?
The InChIKey is GFLMLUFOJUPWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F5O6S2/c1-25(37-17-26(29,30)18-38-25)19-7-11-22(12-8-19)39(21-5-3-2-4-6-21)23-13-9-20(10-14-23)36-16-15-24(28)27(31,32)40(33,34)35/h2-14,24H,15-18H2,1H3.
What are the key properties of 4-[4-[[4-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2-trifluorobutane-1-sulfonate?
4-[4-[[4-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2-trifluorobutane-1-sulfonate has a molecular weight of 604.62 g/mol, XLogP of 5.88, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2-trifluorobutane-1-sulfonate is sourced from PubChem (CID 155623543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).