[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-bis(4-methylphenyl)sulfanium

C23H22F2O4S2+2 — CID 161420888

IUPAC[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-bis(4-methylphenyl)sulfanium
SMILES[CH2+]C(Oc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C23H21F2O4S2/c1-16-4-10-20(11-5-16)30(21-12-6-17(2)7-13-21)22-14-8-19(9-15-22)29-18(3)23(24,25)31(26,27)28/h4-15,18H,3H2,1-2H3/q+1/p+1
InChIKeyPTCZNPYNCNXVST-UHFFFAOYSA-O
MW464.56 g/mol
LogP5.46
Rot. Bonds7

About [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-bis(4-methylphenyl)sulfanium

[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-bis(4-methylphenyl)sulfanium (PubChem CID 161420888) has the molecular formula C23H22F2O4S2+2 and a molecular weight of 464.56 g/mol. Its IUPAC name is [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-bis(4-methylphenyl)sulfanium.

Molecular Properties

Compound Name[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-bis(4-methylphenyl)sulfanium
PubChem CID161420888
Molecular FormulaC23H22F2O4S2+2
Molecular Weight464.56 g/mol
Exact Mass464.09
IUPAC Name[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-bis(4-methylphenyl)sulfanium
SMILES[CH2+]C(Oc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C23H21F2O4S2/c1-16-4-10-20(11-5-16)30(21-12-6-17(2)7-13-21)22-14-8-19(9-15-22)29-18(3)23(24,25)31(26,27)28/h4-15,18H,3H2,1-2H3/q+1/p+1
InChIKeyPTCZNPYNCNXVST-UHFFFAOYSA-O
XLogP5.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-(4-methylphenyl)sulfanium
CID 161420890
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-diphenylsulfanium
CID 161420886
bis(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium
CID 161420891
bis(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium
CID 157275746
bis(4-methylphenyl)-[4-(2,3,3,3-tetrafluoro-2-sulfopropoxy)phenyl]sulfanium
CID 154594580
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-bis[4-(2-methoxyethoxy)phenyl]sulfanium
CID 157187831
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methoxyethoxy)phenyl]-phenylsulfanium
CID 157187829
bis(4-methylphenyl)-phenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(trifluoromethanesulfonate);tris(4-methylphenyl)sulfanium
CID 159993942
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfanium
CID 158077425
1,1,2,2-tetrafluoro-2-(4-methylphenoxy)ethanesulfonic acid
CID 59724393
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(4-fluoro-2-methyl-1,3-dioxetan-2-yl)phenyl]-phenylsulfanium
CID 159393276
[4-(1,1,1,3,4,4,4-heptafluoro-3-sulfobutan-2-yl)oxyphenyl]-bis(4-hydroxyphenyl)sulfanium
CID 154594391

Frequently Asked Questions

What is the IUPAC name of [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-bis(4-methylphenyl)sulfanium?
The IUPAC name of [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-bis(4-methylphenyl)sulfanium (CID 161420888) is [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-bis(4-methylphenyl)sulfanium.
What is the SMILES notation for [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-bis(4-methylphenyl)sulfanium?
The canonical SMILES for [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-bis(4-methylphenyl)sulfanium is [CH2+]C(Oc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-bis(4-methylphenyl)sulfanium?
The InChIKey is PTCZNPYNCNXVST-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21F2O4S2/c1-16-4-10-20(11-5-16)30(21-12-6-17(2)7-13-21)22-14-8-19(9-15-22)29-18(3)23(24,25)31(26,27)28/h4-15,18H,3H2,1-2H3/q+1/p+1.
What are the key properties of [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-bis(4-methylphenyl)sulfanium?
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-bis(4-methylphenyl)sulfanium has a molecular weight of 464.56 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-bis(4-methylphenyl)sulfanium is sourced from PubChem (CID 161420888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).