phenyl-[4-[4-[phenyl-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl]sulfonio]phenyl]phenyl]-[4-(4-prop-2-enoyloxynaphthalene-1-carbonyl)oxyphenyl]sulfanium

C60H42O8S2+2 — CID 149385894

IUPACphenyl-[4-[4-[phenyl-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl]sulfonio]phenyl]phenyl]-[4-(4-prop-2-enoyloxynaphthalene-1-carbonyl)oxyphenyl]sulfanium
SMILESC=CC(=O)Oc1ccc(C(=O)Oc2ccc([S+](c3ccccc3)c3ccc(-c4ccc([S+](c5ccccc5)c5ccc(OC(=O)c6ccc(OC(=O)C=C)c7ccccc67)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C60H42O8S2/c1-3-57(61)65-44-25-19-43(20-26-44)59(63)66-45-27-35-51(36-28-45)69(47-13-7-5-8-14-47)49-31-21-41(22-32-49)42-23-33-50(34-24-42)70(48-15-9-6-10-16-48)52-37-29-46(30-38-52)67-60(64)55-39-40-56(68-58(62)4-2)54-18-12-11-17-53(54)55/h3-40H,1-2H2/q+2
InChIKeyXOCHSHIGEPMDOX-UHFFFAOYSA-N
MW955.12 g/mol
LogP13.32
Rot. Bonds15

About phenyl-[4-[4-[phenyl-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl]sulfonio]phenyl]phenyl]-[4-(4-prop-2-enoyloxynaphthalene-1-carbonyl)oxyphenyl]sulfanium

phenyl-[4-[4-[phenyl-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl]sulfonio]phenyl]phenyl]-[4-(4-prop-2-enoyloxynaphthalene-1-carbonyl)oxyphenyl]sulfanium (PubChem CID 149385894) has the molecular formula C60H42O8S2+2 and a molecular weight of 955.12 g/mol. Its IUPAC name is phenyl-[4-[4-[phenyl-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl]sulfonio]phenyl]phenyl]-[4-(4-prop-2-enoyloxynaphthalene-1-carbonyl)oxyphenyl]sulfanium.

Molecular Properties

Compound Namephenyl-[4-[4-[phenyl-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl]sulfonio]phenyl]phenyl]-[4-(4-prop-2-enoyloxynaphthalene-1-carbonyl)oxyphenyl]sulfanium
PubChem CID149385894
Molecular FormulaC60H42O8S2+2
Molecular Weight955.12 g/mol
Exact Mass954.23
IUPAC Namephenyl-[4-[4-[phenyl-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl]sulfonio]phenyl]phenyl]-[4-(4-prop-2-enoyloxynaphthalene-1-carbonyl)oxyphenyl]sulfanium
SMILESC=CC(=O)Oc1ccc(C(=O)Oc2ccc([S+](c3ccccc3)c3ccc(-c4ccc([S+](c5ccccc5)c5ccc(OC(=O)c6ccc(OC(=O)C=C)c7ccccc67)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C60H42O8S2/c1-3-57(61)65-44-25-19-43(20-26-44)59(63)66-45-27-35-51(36-28-45)69(47-13-7-5-8-14-47)49-31-21-41(22-32-49)42-23-33-50(34-24-42)70(48-15-9-6-10-16-48)52-37-29-46(30-38-52)67-60(64)55-39-40-56(68-58(62)4-2)54-18-12-11-17-53(54)55/h3-40H,1-2H2/q+2
InChIKeyXOCHSHIGEPMDOX-UHFFFAOYSA-N
XLogP13.32
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.12
LogP ≤ 513.32
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

diphenyl-(4-prop-2-enoyloxynaphthalen-1-yl)sulfanium
CID 158173265
(4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 70427728
[4-[4-(3-methylbut-1-en-2-yl)naphthalene-1-carbonyl]oxyphenyl]-diphenylsulfanium
CID 163488897
[3,4-di(prop-2-enoyloxy)phenyl] 4-(6-prop-2-enoyloxynaphthalen-2-yl)benzoate
CID 118283041
(4-prop-2-enoyloxyphenyl) 4-(6-prop-2-enoyloxynaphthalen-2-yl)benzoate
CID 118282452
phenyl 2-prop-2-enoyloxybenzoate
CID 10858474
phenyl prop-2-enoate;triphenylene
CID 159225619
phenyl 4-methyl-2-prop-2-enoyloxybenzoate
CID 89405536
diphenyl-(4-prop-2-enoyloxynaphthalen-1-yl)sulfanium;trifluoromethanesulfonate
CID 158173264
(4-phenylperoxyphenyl) prop-2-enoate
CID 163991970
[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
CID 90051323
[4-(prop-2-enoyloxymethyl)phenyl] 4-[4-(prop-2-enoyloxymethyl)phenyl]benzoate
CID 58471422

Frequently Asked Questions

What is the IUPAC name of phenyl-[4-[4-[phenyl-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl]sulfonio]phenyl]phenyl]-[4-(4-prop-2-enoyloxynaphthalene-1-carbonyl)oxyphenyl]sulfanium?
The IUPAC name of phenyl-[4-[4-[phenyl-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl]sulfonio]phenyl]phenyl]-[4-(4-prop-2-enoyloxynaphthalene-1-carbonyl)oxyphenyl]sulfanium (CID 149385894) is phenyl-[4-[4-[phenyl-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl]sulfonio]phenyl]phenyl]-[4-(4-prop-2-enoyloxynaphthalene-1-carbonyl)oxyphenyl]sulfanium.
What is the SMILES notation for phenyl-[4-[4-[phenyl-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl]sulfonio]phenyl]phenyl]-[4-(4-prop-2-enoyloxynaphthalene-1-carbonyl)oxyphenyl]sulfanium?
The canonical SMILES for phenyl-[4-[4-[phenyl-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl]sulfonio]phenyl]phenyl]-[4-(4-prop-2-enoyloxynaphthalene-1-carbonyl)oxyphenyl]sulfanium is C=CC(=O)Oc1ccc(C(=O)Oc2ccc([S+](c3ccccc3)c3ccc(-c4ccc([S+](c5ccccc5)c5ccc(OC(=O)c6ccc(OC(=O)C=C)c7ccccc67)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of phenyl-[4-[4-[phenyl-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl]sulfonio]phenyl]phenyl]-[4-(4-prop-2-enoyloxynaphthalene-1-carbonyl)oxyphenyl]sulfanium?
The InChIKey is XOCHSHIGEPMDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42O8S2/c1-3-57(61)65-44-25-19-43(20-26-44)59(63)66-45-27-35-51(36-28-45)69(47-13-7-5-8-14-47)49-31-21-41(22-32-49)42-23-33-50(34-24-42)70(48-15-9-6-10-16-48)52-37-29-46(30-38-52)67-60(64)55-39-40-56(68-58(62)4-2)54-18-12-11-17-53(54)55/h3-40H,1-2H2/q+2.
What are the key properties of phenyl-[4-[4-[phenyl-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl]sulfonio]phenyl]phenyl]-[4-(4-prop-2-enoyloxynaphthalene-1-carbonyl)oxyphenyl]sulfanium?
phenyl-[4-[4-[phenyl-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl]sulfonio]phenyl]phenyl]-[4-(4-prop-2-enoyloxynaphthalene-1-carbonyl)oxyphenyl]sulfanium has a molecular weight of 955.12 g/mol, XLogP of 13.32, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-[4-[phenyl-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl]sulfonio]phenyl]phenyl]-[4-(4-prop-2-enoyloxynaphthalene-1-carbonyl)oxyphenyl]sulfanium is sourced from PubChem (CID 149385894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).