[2-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium

C21H18BrO2S+ — CID 156684033

IUPAC[2-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium
SMILESCC(Br)C(=O)Oc1ccccc1[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C21H18BrO2S/c1-16(22)21(23)24-19-14-8-9-15-20(19)25(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-16H,1H3/q+1
InChIKeyWGUNJTLFCCBZAZ-UHFFFAOYSA-N
MW414.34 g/mol
LogP5.47
Rot. Bonds5

About [2-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium

[2-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium (PubChem CID 156684033) has the molecular formula C21H18BrO2S+ and a molecular weight of 414.34 g/mol. Its IUPAC name is [2-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[2-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium
PubChem CID156684033
Molecular FormulaC21H18BrO2S+
Molecular Weight414.34 g/mol
Exact Mass413.02
IUPAC Name[2-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium
SMILESCC(Br)C(=O)Oc1ccccc1[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C21H18BrO2S/c1-16(22)21(23)24-19-14-8-9-15-20(19)25(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-16H,1H3/q+1
InChIKeyWGUNJTLFCCBZAZ-UHFFFAOYSA-N
XLogP5.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.34
LogP ≤ 55.47
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

Acetic acid 2-pentylsulfanyl-phenyl ester
CID 9837624
Acetic acid 2-heptylsulfanyl-phenyl ester
CID 9965195
2-(Methylsulfanyl)phenyl acetate
CID 470258
2-[(5-Bromopentyl)sulfanyl]phenyl acetate
CID 10519522
Acetic acid 2-hexylsulfanyl-phenyl ester
CID 10220627
Propionic acid 2-methylsulfanyl-phenyl ester
CID 10535894
Propionic acid 2-hept-2-ynylsulfanyl-phenyl ester
CID 10850087
Acetic acid 2-propylsulfanyl-phenyl ester
CID 9813147
Acetic acid 2-butylsulfanyl-phenyl ester
CID 9899360
Bromo-acetic acid 2-methylsulfanyl-phenyl ester
CID 10563335
Acetic acid 2-ethylsulfanyl-phenyl ester
CID 9813036
Acetic acid 2-[((E)-hept-2-enyl)sulfanyl]-phenyl ester
CID 9813916

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium?
The IUPAC name of [2-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium (CID 156684033) is [2-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium.
What is the SMILES notation for [2-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium?
The canonical SMILES for [2-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium is CC(Br)C(=O)Oc1ccccc1[S+](c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium?
The InChIKey is WGUNJTLFCCBZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrO2S/c1-16(22)21(23)24-19-14-8-9-15-20(19)25(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-16H,1H3/q+1.
What are the key properties of [2-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium?
[2-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium has a molecular weight of 414.34 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium is sourced from PubChem (CID 156684033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).