bis(4-methylphenyl)-[4-(2,3,3,3-tetrafluoro-2-sulfopropoxy)phenyl]sulfanium

C23H21F4O4S2+ — CID 154594580

IUPACbis(4-methylphenyl)-[4-(2,3,3,3-tetrafluoro-2-sulfopropoxy)phenyl]sulfanium
SMILESCc1ccc([S+](c2ccc(C)cc2)c2ccc(OCC(F)(C(F)(F)F)S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C23H20F4O4S2/c1-16-3-9-19(10-4-16)32(20-11-5-17(2)6-12-20)21-13-7-18(8-14-21)31-15-22(24,23(25,26)27)33(28,29)30/h3-14H,15H2,1-2H3/p+1
InChIKeyNDJNEOULOLAGNS-UHFFFAOYSA-O
MW501.54 g/mol
LogP5.89
Rot. Bonds7

About bis(4-methylphenyl)-[4-(2,3,3,3-tetrafluoro-2-sulfopropoxy)phenyl]sulfanium

bis(4-methylphenyl)-[4-(2,3,3,3-tetrafluoro-2-sulfopropoxy)phenyl]sulfanium (PubChem CID 154594580) has the molecular formula C23H21F4O4S2+ and a molecular weight of 501.54 g/mol. Its IUPAC name is bis(4-methylphenyl)-[4-(2,3,3,3-tetrafluoro-2-sulfopropoxy)phenyl]sulfanium.

Molecular Properties

Compound Namebis(4-methylphenyl)-[4-(2,3,3,3-tetrafluoro-2-sulfopropoxy)phenyl]sulfanium
PubChem CID154594580
Molecular FormulaC23H21F4O4S2+
Molecular Weight501.54 g/mol
Exact Mass501.08
IUPAC Namebis(4-methylphenyl)-[4-(2,3,3,3-tetrafluoro-2-sulfopropoxy)phenyl]sulfanium
SMILESCc1ccc([S+](c2ccc(C)cc2)c2ccc(OCC(F)(C(F)(F)F)S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C23H20F4O4S2/c1-16-3-9-19(10-4-16)32(20-11-5-17(2)6-12-20)21-13-7-18(8-14-21)31-15-22(24,23(25,26)27)33(28,29)30/h3-14H,15H2,1-2H3/p+1
InChIKeyNDJNEOULOLAGNS-UHFFFAOYSA-O
XLogP5.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.54
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze bis(4-methylphenyl)-[4-(2,3,3,3-tetrafluoro-2-sulfopropoxy)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-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-bis(4-methylphenyl)sulfanium
CID 161420888
3-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[4-bis(4-methylphenyl)sulfoniophenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[4-[(4-tert-butylphenyl)-(4-methylphenyl)sulfonio]phenoxy]-1,1,2-trifluoropropane-2-sulfonate;3-[4-[(4-tert-butylphenyl)-phenylsulfonio]phenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;1,1,2-trifluoro-3-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-2-sulfonate
CID 158365827
[4-[2-(2,2-difluoro-2-sulfoethoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 154594595
[4-(2,2-difluoro-2-sulfoethoxy)phenyl]-phenyl-[4-[3,3,3-trifluoro-2-(1-methoxyethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium
CID 140846986
[4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-(4-methylphenyl)-phenylsulfanium
CID 159209585
1,1,2,2-tetrafluoro-2-(4-methylphenoxy)ethanesulfonic acid
CID 59724393
[4-(2,2-difluoro-2-sulfoacetyl)oxyphenyl]-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium
CID 162423171
bis(4-methylphenyl)-phenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(trifluoromethanesulfonate);tris(4-methylphenyl)sulfanium
CID 159993942
(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-(4-methylphenyl)sulfanium
CID 161420890
1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate
CID 154594394
4-methylbenzenesulfonate;tris(4-butoxyphenyl)sulfanium
CID 162314273
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-bis[4-(2-methoxyethoxy)phenyl]sulfanium
CID 157187831

Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenyl)-[4-(2,3,3,3-tetrafluoro-2-sulfopropoxy)phenyl]sulfanium?
The IUPAC name of bis(4-methylphenyl)-[4-(2,3,3,3-tetrafluoro-2-sulfopropoxy)phenyl]sulfanium (CID 154594580) is bis(4-methylphenyl)-[4-(2,3,3,3-tetrafluoro-2-sulfopropoxy)phenyl]sulfanium.
What is the SMILES notation for bis(4-methylphenyl)-[4-(2,3,3,3-tetrafluoro-2-sulfopropoxy)phenyl]sulfanium?
The canonical SMILES for bis(4-methylphenyl)-[4-(2,3,3,3-tetrafluoro-2-sulfopropoxy)phenyl]sulfanium is Cc1ccc([S+](c2ccc(C)cc2)c2ccc(OCC(F)(C(F)(F)F)S(=O)(=O)O)cc2)cc1.
What is the InChIKey of bis(4-methylphenyl)-[4-(2,3,3,3-tetrafluoro-2-sulfopropoxy)phenyl]sulfanium?
The InChIKey is NDJNEOULOLAGNS-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20F4O4S2/c1-16-3-9-19(10-4-16)32(20-11-5-17(2)6-12-20)21-13-7-18(8-14-21)31-15-22(24,23(25,26)27)33(28,29)30/h3-14H,15H2,1-2H3/p+1.
What are the key properties of bis(4-methylphenyl)-[4-(2,3,3,3-tetrafluoro-2-sulfopropoxy)phenyl]sulfanium?
bis(4-methylphenyl)-[4-(2,3,3,3-tetrafluoro-2-sulfopropoxy)phenyl]sulfanium has a molecular weight of 501.54 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl)-[4-(2,3,3,3-tetrafluoro-2-sulfopropoxy)phenyl]sulfanium is sourced from PubChem (CID 154594580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).