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

C30H31F5O6S2 — CID 155623541

IUPAC4-[4-[[4-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2-trifluorobutane-1-sulfonate
SMILESCC(C)C1OC(C)(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OCC1(F)F
InChIInChI=1S/C30H31F5O6S2/c1-20(2)27-29(32,33)19-40-28(3,41-27)21-9-13-24(14-10-21)42(23-7-5-4-6-8-23)25-15-11-22(12-16-25)39-18-17-26(31)30(34,35)43(36,37)38/h4-16,20,26-27H,17-19H2,1-3H3
InChIKeyKRKGKCHFIGFMMI-UHFFFAOYSA-N
MW646.70 g/mol
LogP6.91
Rot. Bonds11

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

4-[4-[[4-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2-trifluorobutane-1-sulfonate (PubChem CID 155623541) has the molecular formula C30H31F5O6S2 and a molecular weight of 646.70 g/mol. Its IUPAC name is 4-[4-[[4-(5,5-difluoro-2-methyl-4-propan-2-yl-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-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2-trifluorobutane-1-sulfonate
PubChem CID155623541
Molecular FormulaC30H31F5O6S2
Molecular Weight646.70 g/mol
Exact Mass646.15
IUPAC Name4-[4-[[4-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2-trifluorobutane-1-sulfonate
SMILESCC(C)C1OC(C)(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OCC1(F)F
InChIInChI=1S/C30H31F5O6S2/c1-20(2)27-29(32,33)19-40-28(3,41-27)21-9-13-24(14-10-21)42(23-7-5-4-6-8-23)25-15-11-22(12-16-25)39-18-17-26(31)30(34,35)43(36,37)38/h4-16,20,26-27H,17-19H2,1-3H3
InChIKeyKRKGKCHFIGFMMI-UHFFFAOYSA-N
XLogP6.91
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.70
LogP ≤ 56.91
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-4-propan-2-yl-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-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2-trifluorobutane-1-sulfonate (CID 155623541) is 4-[4-[[4-(5,5-difluoro-2-methyl-4-propan-2-yl-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-4-propan-2-yl-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-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2-trifluorobutane-1-sulfonate is CC(C)C1OC(C)(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OCC1(F)F.
What is the InChIKey of 4-[4-[[4-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2-trifluorobutane-1-sulfonate?
The InChIKey is KRKGKCHFIGFMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F5O6S2/c1-20(2)27-29(32,33)19-40-28(3,41-27)21-9-13-24(14-10-21)42(23-7-5-4-6-8-23)25-15-11-22(12-16-25)39-18-17-26(31)30(34,35)43(36,37)38/h4-16,20,26-27H,17-19H2,1-3H3.
What are the key properties of 4-[4-[[4-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2-trifluorobutane-1-sulfonate?
4-[4-[[4-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2-trifluorobutane-1-sulfonate has a molecular weight of 646.70 g/mol, XLogP of 6.91, 11 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-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2-trifluorobutane-1-sulfonate is sourced from PubChem (CID 155623541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).