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

C27H27F3O6S2 — CID 155623545

IUPAC1,1,2-trifluoro-4-[4-[[4-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate
SMILESCC1(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OCCCO1
InChIInChI=1S/C27H27F3O6S2/c1-26(35-17-5-18-36-26)20-8-12-23(13-9-20)37(22-6-3-2-4-7-22)24-14-10-21(11-15-24)34-19-16-25(28)27(29,30)38(31,32)33/h2-4,6-15,25H,5,16-19H2,1H3
InChIKeyCPLLSMSXVYNMRZ-UHFFFAOYSA-N
MW568.64 g/mol
LogP5.64
Rot. Bonds10

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

1,1,2-trifluoro-4-[4-[[4-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate (PubChem CID 155623545) has the molecular formula C27H27F3O6S2 and a molecular weight of 568.64 g/mol. Its IUPAC name is 1,1,2-trifluoro-4-[4-[[4-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate.

Molecular Properties

Compound Name1,1,2-trifluoro-4-[4-[[4-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate
PubChem CID155623545
Molecular FormulaC27H27F3O6S2
Molecular Weight568.64 g/mol
Exact Mass568.12
IUPAC Name1,1,2-trifluoro-4-[4-[[4-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate
SMILESCC1(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OCCCO1
InChIInChI=1S/C27H27F3O6S2/c1-26(35-17-5-18-36-26)20-8-12-23(13-9-20)37(22-6-3-2-4-7-22)24-14-10-21(11-15-24)34-19-16-25(28)27(29,30)38(31,32)33/h2-4,6-15,25H,5,16-19H2,1H3
InChIKeyCPLLSMSXVYNMRZ-UHFFFAOYSA-N
XLogP5.64
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.64
LogP ≤ 55.64
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 1,1,2-trifluoro-4-[4-[[4-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate?
The IUPAC name of 1,1,2-trifluoro-4-[4-[[4-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate (CID 155623545) is 1,1,2-trifluoro-4-[4-[[4-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate.
What is the SMILES notation for 1,1,2-trifluoro-4-[4-[[4-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate?
The canonical SMILES for 1,1,2-trifluoro-4-[4-[[4-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate is CC1(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OCCCO1.
What is the InChIKey of 1,1,2-trifluoro-4-[4-[[4-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate?
The InChIKey is CPLLSMSXVYNMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3O6S2/c1-26(35-17-5-18-36-26)20-8-12-23(13-9-20)37(22-6-3-2-4-7-22)24-14-10-21(11-15-24)34-19-16-25(28)27(29,30)38(31,32)33/h2-4,6-15,25H,5,16-19H2,1H3.
What are the key properties of 1,1,2-trifluoro-4-[4-[[4-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate?
1,1,2-trifluoro-4-[4-[[4-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate has a molecular weight of 568.64 g/mol, XLogP of 5.64, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoro-4-[4-[[4-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate is sourced from PubChem (CID 155623545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).