[4-[1-(2-cyclohexylethoxy)-1-[2-[3-[2,2-dibutoxy-2-[4-[[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfonio]phenyl]ethyl]cyclohexyl]ethoxy]ethyl]phenyl]-[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfanium

C68H84F4O14S4+2 — CID 155174066

IUPAC[4-[1-(2-cyclohexylethoxy)-1-[2-[3-[2,2-dibutoxy-2-[4-[[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfonio]phenyl]ethyl]cyclohexyl]ethoxy]ethyl]phenyl]-[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfanium
SMILESCCCCOC(CC1CCCC(CCOC(C)(OCCC2CCCCC2)c2ccc([S+](c3ccccc3)c3ccc(OC(O)C(F)(F)S(=O)(=O)O)cc3)cc2)C1)(OCCCC)c1ccc([S+](c2ccccc2)c2ccc(OC(O)C(F)(F)S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C68H82F4O14S4/c1-4-6-44-83-66(84-45-7-5-2,54-28-36-60(37-29-54)88(58-24-15-10-16-25-58)62-40-32-56(33-41-62)86-64(74)68(71,72)90(78,79)80)49-52-21-17-20-51(48-52)43-47-82-65(3,81-46-42-50-18-11-8-12-19-50)53-26-34-59(35-27-53)87(57-22-13-9-14-23-57)61-38-30-55(31-39-61)85-63(73)67(69,70)89(75,76)77/h9-10,13-16,22-41,50-52,63-64,73-74H,4-8,11-12,17-21,42-49H2,1-3H3/p+2
InChIKeyPKRBTSULLOGGIR-UHFFFAOYSA-P
MW1329.67 g/mol
LogP15.48
Rot. Bonds34

About [4-[1-(2-cyclohexylethoxy)-1-[2-[3-[2,2-dibutoxy-2-[4-[[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfonio]phenyl]ethyl]cyclohexyl]ethoxy]ethyl]phenyl]-[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfanium

[4-[1-(2-cyclohexylethoxy)-1-[2-[3-[2,2-dibutoxy-2-[4-[[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfonio]phenyl]ethyl]cyclohexyl]ethoxy]ethyl]phenyl]-[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfanium (PubChem CID 155174066) has the molecular formula C68H84F4O14S4+2 and a molecular weight of 1329.67 g/mol. Its IUPAC name is [4-[1-(2-cyclohexylethoxy)-1-[2-[3-[2,2-dibutoxy-2-[4-[[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfonio]phenyl]ethyl]cyclohexyl]ethoxy]ethyl]phenyl]-[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfanium.

Molecular Properties

Compound Name[4-[1-(2-cyclohexylethoxy)-1-[2-[3-[2,2-dibutoxy-2-[4-[[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfonio]phenyl]ethyl]cyclohexyl]ethoxy]ethyl]phenyl]-[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfanium
PubChem CID155174066
Molecular FormulaC68H84F4O14S4+2
Molecular Weight1329.67 g/mol
Exact Mass1328.47
IUPAC Name[4-[1-(2-cyclohexylethoxy)-1-[2-[3-[2,2-dibutoxy-2-[4-[[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfonio]phenyl]ethyl]cyclohexyl]ethoxy]ethyl]phenyl]-[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfanium
SMILESCCCCOC(CC1CCCC(CCOC(C)(OCCC2CCCCC2)c2ccc([S+](c3ccccc3)c3ccc(OC(O)C(F)(F)S(=O)(=O)O)cc3)cc2)C1)(OCCCC)c1ccc([S+](c2ccccc2)c2ccc(OC(O)C(F)(F)S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C68H82F4O14S4/c1-4-6-44-83-66(84-45-7-5-2,54-28-36-60(37-29-54)88(58-24-15-10-16-25-58)62-40-32-56(33-41-62)86-64(74)68(71,72)90(78,79)80)49-52-21-17-20-51(48-52)43-47-82-65(3,81-46-42-50-18-11-8-12-19-50)53-26-34-59(35-27-53)87(57-22-13-9-14-23-57)61-38-30-55(31-39-61)85-63(73)67(69,70)89(75,76)77/h9-10,13-16,22-41,50-52,63-64,73-74H,4-8,11-12,17-21,42-49H2,1-3H3/p+2
InChIKeyPKRBTSULLOGGIR-UHFFFAOYSA-P
XLogP15.48
TPSA204.58 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds34
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001329.67
LogP ≤ 515.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

bis(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium
CID 157275746
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-diphenylsulfanium
CID 161420886
(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium
CID 157352154
bis(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium
CID 161420891
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methoxyethoxy)phenyl]-phenylsulfanium
CID 157187829
(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2,4-dimethyl-1,3-dioxepan-2-yl)phenyl]sulfanium
CID 158636531
2-[4-bis(4-butoxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(4-cyclohexylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-cyclopentyloxyphenyl)-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-pentoxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate
CID 157196720
(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]-[4-(4-fluoro-2-methyl-1,3-dioxetan-2-yl)phenyl]-phenylsulfanium
CID 159393276
[4-(4-tert-butyl-2-methyl-1,3-dioxetan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium
CID 159393279
(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[2-methyl-4,6-di(propan-2-yl)-1,3-dioxan-2-yl]phenyl]sulfanium
CID 158715020
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfanium
CID 158077425

Frequently Asked Questions

What is the IUPAC name of [4-[1-(2-cyclohexylethoxy)-1-[2-[3-[2,2-dibutoxy-2-[4-[[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfonio]phenyl]ethyl]cyclohexyl]ethoxy]ethyl]phenyl]-[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfanium?
The IUPAC name of [4-[1-(2-cyclohexylethoxy)-1-[2-[3-[2,2-dibutoxy-2-[4-[[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfonio]phenyl]ethyl]cyclohexyl]ethoxy]ethyl]phenyl]-[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfanium (CID 155174066) is [4-[1-(2-cyclohexylethoxy)-1-[2-[3-[2,2-dibutoxy-2-[4-[[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfonio]phenyl]ethyl]cyclohexyl]ethoxy]ethyl]phenyl]-[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfanium.
What is the SMILES notation for [4-[1-(2-cyclohexylethoxy)-1-[2-[3-[2,2-dibutoxy-2-[4-[[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfonio]phenyl]ethyl]cyclohexyl]ethoxy]ethyl]phenyl]-[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfanium?
The canonical SMILES for [4-[1-(2-cyclohexylethoxy)-1-[2-[3-[2,2-dibutoxy-2-[4-[[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfonio]phenyl]ethyl]cyclohexyl]ethoxy]ethyl]phenyl]-[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfanium is CCCCOC(CC1CCCC(CCOC(C)(OCCC2CCCCC2)c2ccc([S+](c3ccccc3)c3ccc(OC(O)C(F)(F)S(=O)(=O)O)cc3)cc2)C1)(OCCCC)c1ccc([S+](c2ccccc2)c2ccc(OC(O)C(F)(F)S(=O)(=O)O)cc2)cc1.
What is the InChIKey of [4-[1-(2-cyclohexylethoxy)-1-[2-[3-[2,2-dibutoxy-2-[4-[[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfonio]phenyl]ethyl]cyclohexyl]ethoxy]ethyl]phenyl]-[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfanium?
The InChIKey is PKRBTSULLOGGIR-UHFFFAOYSA-P. The full InChI is InChI=1S/C68H82F4O14S4/c1-4-6-44-83-66(84-45-7-5-2,54-28-36-60(37-29-54)88(58-24-15-10-16-25-58)62-40-32-56(33-41-62)86-64(74)68(71,72)90(78,79)80)49-52-21-17-20-51(48-52)43-47-82-65(3,81-46-42-50-18-11-8-12-19-50)53-26-34-59(35-27-53)87(57-22-13-9-14-23-57)61-38-30-55(31-39-61)85-63(73)67(69,70)89(75,76)77/h9-10,13-16,22-41,50-52,63-64,73-74H,4-8,11-12,17-21,42-49H2,1-3H3/p+2.
What are the key properties of [4-[1-(2-cyclohexylethoxy)-1-[2-[3-[2,2-dibutoxy-2-[4-[[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfonio]phenyl]ethyl]cyclohexyl]ethoxy]ethyl]phenyl]-[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfanium?
[4-[1-(2-cyclohexylethoxy)-1-[2-[3-[2,2-dibutoxy-2-[4-[[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfonio]phenyl]ethyl]cyclohexyl]ethoxy]ethyl]phenyl]-[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfanium has a molecular weight of 1329.67 g/mol, XLogP of 15.48, 34 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2-cyclohexylethoxy)-1-[2-[3-[2,2-dibutoxy-2-[4-[[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfonio]phenyl]ethyl]cyclohexyl]ethoxy]ethyl]phenyl]-[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfanium is sourced from PubChem (CID 155174066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).