[4-(2-bromopropanoyloxy)phenyl]-bis(4-methylphenyl)sulfanium

C23H22BrO2S+ — CID 156684178

IUPAC[4-(2-bromopropanoyloxy)phenyl]-bis(4-methylphenyl)sulfanium
SMILESCc1ccc([S+](c2ccc(C)cc2)c2ccc(OC(=O)C(C)Br)cc2)cc1
InChIInChI=1S/C23H22BrO2S/c1-16-4-10-20(11-5-16)27(21-12-6-17(2)7-13-21)22-14-8-19(9-15-22)26-23(25)18(3)24/h4-15,18H,1-3H3/q+1
InChIKeyCPORJABQRIFTCQ-UHFFFAOYSA-N
MW442.40 g/mol
LogP6.09
Rot. Bonds5

About [4-(2-bromopropanoyloxy)phenyl]-bis(4-methylphenyl)sulfanium

[4-(2-bromopropanoyloxy)phenyl]-bis(4-methylphenyl)sulfanium (PubChem CID 156684178) has the molecular formula C23H22BrO2S+ and a molecular weight of 442.40 g/mol. Its IUPAC name is [4-(2-bromopropanoyloxy)phenyl]-bis(4-methylphenyl)sulfanium.

Molecular Properties

Compound Name[4-(2-bromopropanoyloxy)phenyl]-bis(4-methylphenyl)sulfanium
PubChem CID156684178
Molecular FormulaC23H22BrO2S+
Molecular Weight442.40 g/mol
Exact Mass441.05
IUPAC Name[4-(2-bromopropanoyloxy)phenyl]-bis(4-methylphenyl)sulfanium
SMILESCc1ccc([S+](c2ccc(C)cc2)c2ccc(OC(=O)C(C)Br)cc2)cc1
InChIInChI=1S/C23H22BrO2S/c1-16-4-10-20(11-5-16)27(21-12-6-17(2)7-13-21)22-14-8-19(9-15-22)26-23(25)18(3)24/h4-15,18H,1-3H3/q+1
InChIKeyCPORJABQRIFTCQ-UHFFFAOYSA-N
XLogP6.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.40
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-bromophenyl)-[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium
CID 156684251
[3-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium
CID 156683901
[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium
CID 156684160
[4-[1,1-bis[4-(2-bromopropanoyloxy)phenyl]ethyl]phenyl] 2-bromopropanoate
CID 87221824
[4-(2-iodopropanoyloxy)phenyl]-bis(4-propan-2-ylphenyl)sulfanium
CID 156684285
bis(4-methylphenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
CID 153464189
2,3-bis[(4-methylphenoxy)carbonyl]butanedioic acid
CID 59543954
(2R,3R)-2,3-bis[(4-methylphenoxy)carbonyl]butanedioic acid
CID 11714845
3-[amino-(4-methylphenoxy)methylidene]pentane-2,4-dione
CID 134921509
[4-(3-methyl-2-oxobutanoyl)oxyphenyl]-diphenylsulfanium
CID 140635998
[2-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium
CID 156684033
(4-methylphenyl) acetate;zinc
CID 159589232

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromopropanoyloxy)phenyl]-bis(4-methylphenyl)sulfanium?
The IUPAC name of [4-(2-bromopropanoyloxy)phenyl]-bis(4-methylphenyl)sulfanium (CID 156684178) is [4-(2-bromopropanoyloxy)phenyl]-bis(4-methylphenyl)sulfanium.
What is the SMILES notation for [4-(2-bromopropanoyloxy)phenyl]-bis(4-methylphenyl)sulfanium?
The canonical SMILES for [4-(2-bromopropanoyloxy)phenyl]-bis(4-methylphenyl)sulfanium is Cc1ccc([S+](c2ccc(C)cc2)c2ccc(OC(=O)C(C)Br)cc2)cc1.
What is the InChIKey of [4-(2-bromopropanoyloxy)phenyl]-bis(4-methylphenyl)sulfanium?
The InChIKey is CPORJABQRIFTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrO2S/c1-16-4-10-20(11-5-16)27(21-12-6-17(2)7-13-21)22-14-8-19(9-15-22)26-23(25)18(3)24/h4-15,18H,1-3H3/q+1.
What are the key properties of [4-(2-bromopropanoyloxy)phenyl]-bis(4-methylphenyl)sulfanium?
[4-(2-bromopropanoyloxy)phenyl]-bis(4-methylphenyl)sulfanium has a molecular weight of 442.40 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromopropanoyloxy)phenyl]-bis(4-methylphenyl)sulfanium is sourced from PubChem (CID 156684178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).