(4-tert-butylphenyl)-[4-(2,2-difluoro-2-sulfoacetyl)oxyphenyl]-[3-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium

C31H35F2O7S2+ — CID 158055918

IUPAC(4-tert-butylphenyl)-[4-(2,2-difluoro-2-sulfoacetyl)oxyphenyl]-[3-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium
SMILESCC1(C)COC(C)(c2cccc([S+](c3ccc(OC(=O)C(F)(F)S(=O)(=O)O)cc3)c3ccc(C(C)(C)C)cc3)c2)OC1
InChIInChI=1S/C31H34F2O7S2/c1-28(2,3)21-10-14-24(15-11-21)41(25-16-12-23(13-17-25)40-27(34)31(32,33)42(35,36)37)26-9-7-8-22(18-26)30(6)38-19-29(4,5)20-39-30/h7-18H,19-20H2,1-6H3/p+1
InChIKeyWQSRULDXXVNFJF-UHFFFAOYSA-O
MW621.74 g/mol
LogP6.71
Rot. Bonds7

About (4-tert-butylphenyl)-[4-(2,2-difluoro-2-sulfoacetyl)oxyphenyl]-[3-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium

(4-tert-butylphenyl)-[4-(2,2-difluoro-2-sulfoacetyl)oxyphenyl]-[3-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium (PubChem CID 158055918) has the molecular formula C31H35F2O7S2+ and a molecular weight of 621.74 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-(2,2-difluoro-2-sulfoacetyl)oxyphenyl]-[3-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[4-(2,2-difluoro-2-sulfoacetyl)oxyphenyl]-[3-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium
PubChem CID158055918
Molecular FormulaC31H35F2O7S2+
Molecular Weight621.74 g/mol
Exact Mass621.18
IUPAC Name(4-tert-butylphenyl)-[4-(2,2-difluoro-2-sulfoacetyl)oxyphenyl]-[3-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium
SMILESCC1(C)COC(C)(c2cccc([S+](c3ccc(OC(=O)C(F)(F)S(=O)(=O)O)cc3)c3ccc(C(C)(C)C)cc3)c2)OC1
InChIInChI=1S/C31H34F2O7S2/c1-28(2,3)21-10-14-24(15-11-21)41(25-16-12-23(13-17-25)40-27(34)31(32,33)42(35,36)37)26-9-7-8-22(18-26)30(6)38-19-29(4,5)20-39-30/h7-18H,19-20H2,1-6H3/p+1
InChIKeyWQSRULDXXVNFJF-UHFFFAOYSA-O
XLogP6.71
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.74
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (4-tert-butylphenyl)-[4-(2,2-difluoro-2-sulfoacetyl)oxyphenyl]-[3-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-tert-butylphenyl)-[3-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium
CID 158262308
1,1-difluoro-2-oxo-2-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate
CID 155623591
[3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium
CID 155623608
(4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-2-sulfoacetic acid
CID 157480954
(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfanium
CID 157352153
(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfanium
CID 157381953
[4-(2,2-difluoro-2-sulfoacetyl)oxyphenyl]-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium
CID 162423171
(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2,6,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfanium
CID 159079776
(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(5,5-dimethyl-2-naphthalen-1-yl-1,3-dioxan-2-yl)phenyl]sulfanium
CID 158157674
(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium
CID 157352154
(4-tert-butylphenyl)-[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium
CID 159002814
2-(4-ethylphenoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 140653925

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[4-(2,2-difluoro-2-sulfoacetyl)oxyphenyl]-[3-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium?
The IUPAC name of (4-tert-butylphenyl)-[4-(2,2-difluoro-2-sulfoacetyl)oxyphenyl]-[3-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium (CID 158055918) is (4-tert-butylphenyl)-[4-(2,2-difluoro-2-sulfoacetyl)oxyphenyl]-[3-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium.
What is the SMILES notation for (4-tert-butylphenyl)-[4-(2,2-difluoro-2-sulfoacetyl)oxyphenyl]-[3-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium?
The canonical SMILES for (4-tert-butylphenyl)-[4-(2,2-difluoro-2-sulfoacetyl)oxyphenyl]-[3-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium is CC1(C)COC(C)(c2cccc([S+](c3ccc(OC(=O)C(F)(F)S(=O)(=O)O)cc3)c3ccc(C(C)(C)C)cc3)c2)OC1.
What is the InChIKey of (4-tert-butylphenyl)-[4-(2,2-difluoro-2-sulfoacetyl)oxyphenyl]-[3-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium?
The InChIKey is WQSRULDXXVNFJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H34F2O7S2/c1-28(2,3)21-10-14-24(15-11-21)41(25-16-12-23(13-17-25)40-27(34)31(32,33)42(35,36)37)26-9-7-8-22(18-26)30(6)38-19-29(4,5)20-39-30/h7-18H,19-20H2,1-6H3/p+1.
What are the key properties of (4-tert-butylphenyl)-[4-(2,2-difluoro-2-sulfoacetyl)oxyphenyl]-[3-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium?
(4-tert-butylphenyl)-[4-(2,2-difluoro-2-sulfoacetyl)oxyphenyl]-[3-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium has a molecular weight of 621.74 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[4-(2,2-difluoro-2-sulfoacetyl)oxyphenyl]-[3-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium is sourced from PubChem (CID 158055918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).