[4-[4-(3-methylbut-1-en-2-yl)naphthalene-1-carbonyl]oxyphenyl]-diphenylsulfanium

C34H29O2S+ — CID 163488897

IUPAC[4-[4-(3-methylbut-1-en-2-yl)naphthalene-1-carbonyl]oxyphenyl]-diphenylsulfanium
SMILESC=C(c1ccc(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)c2ccccc12)C(C)C
InChIInChI=1S/C34H29O2S/c1-24(2)25(3)30-22-23-33(32-17-11-10-16-31(30)32)34(35)36-26-18-20-29(21-19-26)37(27-12-6-4-7-13-27)28-14-8-5-9-15-28/h4-24H,3H2,1-2H3/q+1
InChIKeyLWXWGOFZVFKRPY-UHFFFAOYSA-N
MW501.67 g/mol
LogP8.82
Rot. Bonds7

About [4-[4-(3-methylbut-1-en-2-yl)naphthalene-1-carbonyl]oxyphenyl]-diphenylsulfanium

[4-[4-(3-methylbut-1-en-2-yl)naphthalene-1-carbonyl]oxyphenyl]-diphenylsulfanium (PubChem CID 163488897) has the molecular formula C34H29O2S+ and a molecular weight of 501.67 g/mol. Its IUPAC name is [4-[4-(3-methylbut-1-en-2-yl)naphthalene-1-carbonyl]oxyphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[4-(3-methylbut-1-en-2-yl)naphthalene-1-carbonyl]oxyphenyl]-diphenylsulfanium
PubChem CID163488897
Molecular FormulaC34H29O2S+
Molecular Weight501.67 g/mol
Exact Mass501.19
IUPAC Name[4-[4-(3-methylbut-1-en-2-yl)naphthalene-1-carbonyl]oxyphenyl]-diphenylsulfanium
SMILESC=C(c1ccc(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)c2ccccc12)C(C)C
InChIInChI=1S/C34H29O2S/c1-24(2)25(3)30-22-23-33(32-17-11-10-16-31(30)32)34(35)36-26-18-20-29(21-19-26)37(27-12-6-4-7-13-27)28-14-8-5-9-15-28/h4-24H,3H2,1-2H3/q+1
InChIKeyLWXWGOFZVFKRPY-UHFFFAOYSA-N
XLogP8.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.67
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-methyl-2-oxobutanoyl)oxyphenyl]-diphenylsulfanium
CID 140635998
[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium
CID 156684160
phenyl-[4-[4-[phenyl-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl]sulfonio]phenyl]phenyl]-[4-(4-prop-2-enoyloxynaphthalene-1-carbonyl)oxyphenyl]sulfanium
CID 149385894
[4-[4-(2-methylprop-2-enoyloxy)phenoxy]phenyl]-diphenylsulfanium
CID 154009554
bis[4-(2-iodoprop-2-enoyloxy)phenyl]-phenylsulfanium
CID 167388503
(3-fluorophenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium
CID 156684258
(4-tert-butylphenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium
CID 156684240
diphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium
CID 158752634
[4-[(E)-2-methylbut-2-enoyl]oxyphenyl]-diphenylsulfanium
CID 167388328
[4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium
CID 167388470
phenyl 5-hydroxynaphthalene-1-carboxylate
CID 19766520
(4-bromophenyl)-[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium
CID 156684251

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-methylbut-1-en-2-yl)naphthalene-1-carbonyl]oxyphenyl]-diphenylsulfanium?
The IUPAC name of [4-[4-(3-methylbut-1-en-2-yl)naphthalene-1-carbonyl]oxyphenyl]-diphenylsulfanium (CID 163488897) is [4-[4-(3-methylbut-1-en-2-yl)naphthalene-1-carbonyl]oxyphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[4-(3-methylbut-1-en-2-yl)naphthalene-1-carbonyl]oxyphenyl]-diphenylsulfanium?
The canonical SMILES for [4-[4-(3-methylbut-1-en-2-yl)naphthalene-1-carbonyl]oxyphenyl]-diphenylsulfanium is C=C(c1ccc(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)c2ccccc12)C(C)C.
What is the InChIKey of [4-[4-(3-methylbut-1-en-2-yl)naphthalene-1-carbonyl]oxyphenyl]-diphenylsulfanium?
The InChIKey is LWXWGOFZVFKRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29O2S/c1-24(2)25(3)30-22-23-33(32-17-11-10-16-31(30)32)34(35)36-26-18-20-29(21-19-26)37(27-12-6-4-7-13-27)28-14-8-5-9-15-28/h4-24H,3H2,1-2H3/q+1.
What are the key properties of [4-[4-(3-methylbut-1-en-2-yl)naphthalene-1-carbonyl]oxyphenyl]-diphenylsulfanium?
[4-[4-(3-methylbut-1-en-2-yl)naphthalene-1-carbonyl]oxyphenyl]-diphenylsulfanium has a molecular weight of 501.67 g/mol, XLogP of 8.82, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-methylbut-1-en-2-yl)naphthalene-1-carbonyl]oxyphenyl]-diphenylsulfanium is sourced from PubChem (CID 163488897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).