3-(3-bromophenyl)prop-2-ynyl (S)-4-methylbenzenesulfinate

C16H13BrO2S — CID 166449584

IUPAC3-(3-bromophenyl)prop-2-ynyl (S)-4-methylbenzenesulfinate
SMILESCc1ccc([S@@](=O)OCC#Cc2cccc(Br)c2)cc1
InChIInChI=1S/C16H13BrO2S/c1-13-7-9-16(10-8-13)20(18)19-11-3-5-14-4-2-6-15(17)12-14/h2,4,6-10,12H,11H2,1H3/t20-/m0/s1
InChIKeyXVAWTXJPJUYNAC-FQEVSTJZSA-N
MW349.25 g/mol
LogP3.85
Rot. Bonds3

About 3-(3-bromophenyl)prop-2-ynyl (S)-4-methylbenzenesulfinate

3-(3-bromophenyl)prop-2-ynyl (S)-4-methylbenzenesulfinate (PubChem CID 166449584) has the molecular formula C16H13BrO2S and a molecular weight of 349.25 g/mol. Its IUPAC name is 3-(3-bromophenyl)prop-2-ynyl (S)-4-methylbenzenesulfinate.

Molecular Properties

Compound Name3-(3-bromophenyl)prop-2-ynyl (S)-4-methylbenzenesulfinate
PubChem CID166449584
Molecular FormulaC16H13BrO2S
Molecular Weight349.25 g/mol
Exact Mass347.98
IUPAC Name3-(3-bromophenyl)prop-2-ynyl (S)-4-methylbenzenesulfinate
SMILESCc1ccc([S@@](=O)OCC#Cc2cccc(Br)c2)cc1
InChIInChI=1S/C16H13BrO2S/c1-13-7-9-16(10-8-13)20(18)19-11-3-5-14-4-2-6-15(17)12-14/h2,4,6-10,12H,11H2,1H3/t20-/m0/s1
InChIKeyXVAWTXJPJUYNAC-FQEVSTJZSA-N
XLogP3.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(3-bromophenyl)prop-2-ynyl (S)-4-methylbenzenesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)prop-2-ynyl (S)-4-methylbenzenesulfinate?
The IUPAC name of 3-(3-bromophenyl)prop-2-ynyl (S)-4-methylbenzenesulfinate (CID 166449584) is 3-(3-bromophenyl)prop-2-ynyl (S)-4-methylbenzenesulfinate.
What is the SMILES notation for 3-(3-bromophenyl)prop-2-ynyl (S)-4-methylbenzenesulfinate?
The canonical SMILES for 3-(3-bromophenyl)prop-2-ynyl (S)-4-methylbenzenesulfinate is Cc1ccc([S@@](=O)OCC#Cc2cccc(Br)c2)cc1.
What is the InChIKey of 3-(3-bromophenyl)prop-2-ynyl (S)-4-methylbenzenesulfinate?
The InChIKey is XVAWTXJPJUYNAC-FQEVSTJZSA-N. The full InChI is InChI=1S/C16H13BrO2S/c1-13-7-9-16(10-8-13)20(18)19-11-3-5-14-4-2-6-15(17)12-14/h2,4,6-10,12H,11H2,1H3/t20-/m0/s1.
What are the key properties of 3-(3-bromophenyl)prop-2-ynyl (S)-4-methylbenzenesulfinate?
3-(3-bromophenyl)prop-2-ynyl (S)-4-methylbenzenesulfinate has a molecular weight of 349.25 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)prop-2-ynyl (S)-4-methylbenzenesulfinate is sourced from PubChem (CID 166449584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).