[bis(4-ethoxyphenyl)-(4-methylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate

C29H25F5O5S2 — CID 139913095

IUPAC[bis(4-ethoxyphenyl)-(4-methylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESCCOc1ccc(S(OS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)(c2ccc(C)cc2)c2ccc(OCC)cc2)cc1
InChIInChI=1S/C29H25F5O5S2/c1-4-37-19-8-14-22(15-9-19)40(21-12-6-18(3)7-13-21,23-16-10-20(11-17-23)38-5-2)39-41(35,36)29-27(33)25(31)24(30)26(32)28(29)34/h6-17H,4-5H2,1-3H3
InChIKeyVFBJQOOTYBPTKX-UHFFFAOYSA-N
MW612.64 g/mol
LogP8.09
Rot. Bonds10

About [bis(4-ethoxyphenyl)-(4-methylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate

[bis(4-ethoxyphenyl)-(4-methylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate (PubChem CID 139913095) has the molecular formula C29H25F5O5S2 and a molecular weight of 612.64 g/mol. Its IUPAC name is [bis(4-ethoxyphenyl)-(4-methylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate.

Molecular Properties

Compound Name[bis(4-ethoxyphenyl)-(4-methylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
PubChem CID139913095
Molecular FormulaC29H25F5O5S2
Molecular Weight612.64 g/mol
Exact Mass612.11
IUPAC Name[bis(4-ethoxyphenyl)-(4-methylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESCCOc1ccc(S(OS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)(c2ccc(C)cc2)c2ccc(OCC)cc2)cc1
InChIInChI=1S/C29H25F5O5S2/c1-4-37-19-8-14-22(15-9-19)40(21-12-6-18(3)7-13-21,23-16-10-20(11-17-23)38-5-2)39-41(35,36)29-27(33)25(31)24(30)26(32)28(29)34/h6-17H,4-5H2,1-3H3
InChIKeyVFBJQOOTYBPTKX-UHFFFAOYSA-N
XLogP8.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.64
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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CID 113063
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CID 786799
N-{[4-(Benzyloxy)phenyl](methyl)-lambda4-sulfanylidene}-4-methylbenzenesulfonamide
CID 9583267
Oxirane, 2-methyl-2-((4-((4-(phenylmethoxy)phenyl)sulfonyl)phenoxy)methyl)-
CID 11718506
1-(Trifluoromethylsulfonyl)-4-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]benzene
CID 9846486
4-Trifluoromethylthiobenzyl 4-trifluoromethylsulfonylphenyl ether
CID 18185327
US9771320, Example 127
CID 118220718
(4-Phenoxyphenyl)diphenylsulfonium triflate
CID 16213833
2-(4-Cyclohexyloxy-Benzenesulfonyl)-1,3,5-Trimethyl-Benzene
CID 71561954
1-(2-Fluoroethoxy)-4-(2-(4-(methylsulfonyl)phenyl)-1-phenylhex-1-enyl)benzene
CID 49864411
Bis[4-(4-fluorophenylsulfonyl)phenyl] ether
CID 20391979

Frequently Asked Questions

What is the IUPAC name of [bis(4-ethoxyphenyl)-(4-methylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
The IUPAC name of [bis(4-ethoxyphenyl)-(4-methylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate (CID 139913095) is [bis(4-ethoxyphenyl)-(4-methylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate.
What is the SMILES notation for [bis(4-ethoxyphenyl)-(4-methylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
The canonical SMILES for [bis(4-ethoxyphenyl)-(4-methylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate is CCOc1ccc(S(OS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)(c2ccc(C)cc2)c2ccc(OCC)cc2)cc1.
What is the InChIKey of [bis(4-ethoxyphenyl)-(4-methylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
The InChIKey is VFBJQOOTYBPTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F5O5S2/c1-4-37-19-8-14-22(15-9-19)40(21-12-6-18(3)7-13-21,23-16-10-20(11-17-23)38-5-2)39-41(35,36)29-27(33)25(31)24(30)26(32)28(29)34/h6-17H,4-5H2,1-3H3.
What are the key properties of [bis(4-ethoxyphenyl)-(4-methylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
[bis(4-ethoxyphenyl)-(4-methylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate has a molecular weight of 612.64 g/mol, XLogP of 8.09, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(4-ethoxyphenyl)-(4-methylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate is sourced from PubChem (CID 139913095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).