2-[2-[4-[(4-tert-butylphenyl)-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoroethanesulfonate

C35H42F2O8S2 — CID 155623585

IUPAC2-[2-[4-[(4-tert-butylphenyl)-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoroethanesulfonate
SMILESCc1cc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C3(C)OCC(C)(C)CO3)cc2)cc(C)c1OC(=O)COCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C35H42F2O8S2/c1-23-17-29(18-24(2)31(23)45-30(38)19-42-22-35(36,37)47(39,40)41)46(27-13-9-25(10-14-27)32(3,4)5)28-15-11-26(12-16-28)34(8)43-20-33(6,7)21-44-34/h9-18H,19-22H2,1-8H3
InChIKeyBSIUEIHVMVZRAQ-UHFFFAOYSA-N
MW692.84 g/mol
LogP7.00
Rot. Bonds10

About 2-[2-[4-[(4-tert-butylphenyl)-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoroethanesulfonate

2-[2-[4-[(4-tert-butylphenyl)-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoroethanesulfonate (PubChem CID 155623585) has the molecular formula C35H42F2O8S2 and a molecular weight of 692.84 g/mol. Its IUPAC name is 2-[2-[4-[(4-tert-butylphenyl)-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name2-[2-[4-[(4-tert-butylphenyl)-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoroethanesulfonate
PubChem CID155623585
Molecular FormulaC35H42F2O8S2
Molecular Weight692.84 g/mol
Exact Mass692.23
IUPAC Name2-[2-[4-[(4-tert-butylphenyl)-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoroethanesulfonate
SMILESCc1cc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C3(C)OCC(C)(C)CO3)cc2)cc(C)c1OC(=O)COCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C35H42F2O8S2/c1-23-17-29(18-24(2)31(23)45-30(38)19-42-22-35(36,37)47(39,40)41)46(27-13-9-25(10-14-27)32(3,4)5)28-15-11-26(12-16-28)34(8)43-20-33(6,7)21-44-34/h9-18H,19-22H2,1-8H3
InChIKeyBSIUEIHVMVZRAQ-UHFFFAOYSA-N
XLogP7.00
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.84
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-[2-[4-[(4-tert-butylphenyl)-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoroethanesulfonate with MolForge

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Related Compounds

(3-Methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 22901797
(4-Methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 22901804
Tert-butyl 2-[4-[(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenoxy]acetate
CID 57142736
Tert-butyl 2-[4-[(4-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenoxy]acetate
CID 57254419
tert-butyl (2S)-2-[4-fluoro-2-[3-fluoro-4-(4-methoxyphenyl)sulfonylphenyl]phenoxy]propanoate
CID 67376216
Tert-butyl 2-[4-fluoro-2-[3-fluoro-4-(4-methoxyphenyl)sulfonylphenyl]phenoxy]propanoate
CID 71170100
5-(4-(2-(1-ethylcyclopentyloxy)-2-oxoethoxy)-3,5-dimethylphenyl)-5H-dibenzo[b,d]thiophenium 1,1-difluoro-2-(methacryloyloxy)ethanesulfonate
CID 86712465
5-(3,5-dimethyl-4-(2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy)phenyl)-5H-dibenzo[b,d]thiophenium 1,1-difluoro-2-(methacryloyloxy)ethanesulfonate
CID 86712476
4-Vinyloxyethoxy-3,5-dimethylphenyldi(4-t-butylphenyl)sulfonium perfluorobutanesulfonate
CID 87574591
[Bis(4-tert-butylphenyl)-[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87574592
Tert-butyl 2-[2-[2-fluoro-4-(4-fluorophenyl)sulfonylphenyl]-4-methylphenoxy]acetate
CID 90806117
Tert-butyl 2-[2-[4-(benzenesulfonyl)-3-fluorophenyl]-4-fluorophenoxy]acetate
CID 90864916

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(4-tert-butylphenyl)-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoroethanesulfonate?
The IUPAC name of 2-[2-[4-[(4-tert-butylphenyl)-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoroethanesulfonate (CID 155623585) is 2-[2-[4-[(4-tert-butylphenyl)-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoroethanesulfonate.
What is the SMILES notation for 2-[2-[4-[(4-tert-butylphenyl)-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoroethanesulfonate?
The canonical SMILES for 2-[2-[4-[(4-tert-butylphenyl)-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoroethanesulfonate is Cc1cc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C3(C)OCC(C)(C)CO3)cc2)cc(C)c1OC(=O)COCC(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-[2-[4-[(4-tert-butylphenyl)-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoroethanesulfonate?
The InChIKey is BSIUEIHVMVZRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F2O8S2/c1-23-17-29(18-24(2)31(23)45-30(38)19-42-22-35(36,37)47(39,40)41)46(27-13-9-25(10-14-27)32(3,4)5)28-15-11-26(12-16-28)34(8)43-20-33(6,7)21-44-34/h9-18H,19-22H2,1-8H3.
What are the key properties of 2-[2-[4-[(4-tert-butylphenyl)-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoroethanesulfonate?
2-[2-[4-[(4-tert-butylphenyl)-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoroethanesulfonate has a molecular weight of 692.84 g/mol, XLogP of 7.00, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(4-tert-butylphenyl)-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoroethanesulfonate is sourced from PubChem (CID 155623585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).