1,1,2-trifluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate

C29H31F3O6S2 — CID 155623547

IUPAC1,1,2-trifluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate
SMILESCC1(C)COC(C)(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OC1
InChIInChI=1S/C29H31F3O6S2/c1-27(2)19-37-28(3,38-20-27)21-9-13-24(14-10-21)39(23-7-5-4-6-8-23)25-15-11-22(12-16-25)36-18-17-26(30)29(31,32)40(33,34)35/h4-16,26H,17-20H2,1-3H3
InChIKeyPBLUKIPWTZFHNB-UHFFFAOYSA-N
MW596.69 g/mol
LogP6.27
Rot. Bonds10

About 1,1,2-trifluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate

1,1,2-trifluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate (PubChem CID 155623547) has the molecular formula C29H31F3O6S2 and a molecular weight of 596.69 g/mol. Its IUPAC name is 1,1,2-trifluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate.

Molecular Properties

Compound Name1,1,2-trifluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate
PubChem CID155623547
Molecular FormulaC29H31F3O6S2
Molecular Weight596.69 g/mol
Exact Mass596.15
IUPAC Name1,1,2-trifluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate
SMILESCC1(C)COC(C)(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OC1
InChIInChI=1S/C29H31F3O6S2/c1-27(2)19-37-28(3,38-20-27)21-9-13-24(14-10-21)39(23-7-5-4-6-8-23)25-15-11-22(12-16-25)36-18-17-26(30)29(31,32)40(33,34)35/h4-16,26H,17-20H2,1-3H3
InChIKeyPBLUKIPWTZFHNB-UHFFFAOYSA-N
XLogP6.27
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.69
LogP ≤ 56.27
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-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate?
The IUPAC name of 1,1,2-trifluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate (CID 155623547) is 1,1,2-trifluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate.
What is the SMILES notation for 1,1,2-trifluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate?
The canonical SMILES for 1,1,2-trifluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate is CC1(C)COC(C)(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OC1.
What is the InChIKey of 1,1,2-trifluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate?
The InChIKey is PBLUKIPWTZFHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3O6S2/c1-27(2)19-37-28(3,38-20-27)21-9-13-24(14-10-21)39(23-7-5-4-6-8-23)25-15-11-22(12-16-25)36-18-17-26(30)29(31,32)40(33,34)35/h4-16,26H,17-20H2,1-3H3.
What are the key properties of 1,1,2-trifluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate?
1,1,2-trifluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate has a molecular weight of 596.69 g/mol, XLogP of 6.27, 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-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate is sourced from PubChem (CID 155623547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).