methyl 2-phenylpropanoate;sulfuryl dichloride

C10H12Cl2O4S — CID 174591515

IUPACmethyl 2-phenylpropanoate;sulfuryl dichloride
SMILESCOC(=O)C(C)c1ccccc1.O=S(=O)(Cl)Cl
InChIInChI=1S/C10H12O2.Cl2O2S/c1-8(10(11)12-2)9-6-4-3-5-7-9;1-5(2,3)4/h3-8H,1-2H3;
InChIKeyRSXAUUDUFGJEMM-UHFFFAOYSA-N
MW299.18 g/mol
LogP2.67
Rot. Bonds2

About methyl 2-phenylpropanoate;sulfuryl dichloride

methyl 2-phenylpropanoate;sulfuryl dichloride (PubChem CID 174591515) has the molecular formula C10H12Cl2O4S and a molecular weight of 299.18 g/mol. Its IUPAC name is methyl 2-phenylpropanoate;sulfuryl dichloride.

Molecular Properties

Compound Namemethyl 2-phenylpropanoate;sulfuryl dichloride
PubChem CID174591515
Molecular FormulaC10H12Cl2O4S
Molecular Weight299.18 g/mol
Exact Mass297.98
IUPAC Namemethyl 2-phenylpropanoate;sulfuryl dichloride
SMILESCOC(=O)C(C)c1ccccc1.O=S(=O)(Cl)Cl
InChIInChI=1S/C10H12O2.Cl2O2S/c1-8(10(11)12-2)9-6-4-3-5-7-9;1-5(2,3)4/h3-8H,1-2H3;
InChIKeyRSXAUUDUFGJEMM-UHFFFAOYSA-N
XLogP2.67
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.18
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-phenylpropanoate;sulfuryl dichloride with MolForge

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

Launch Full Analysis

Related Compounds

(2R)-N-methoxy-2-phenylpropanamide
CID 131067254
methyl (2R,3R)-2-methyl-3-[[(2R)-2-phenylpropanoyl]sulfamoyl]butanoate
CID 100752212
methyl 2-(4-aminophenyl)propanoate
CID 3016109
methyl 2-chloro-3-phenylbutanoate
CID 62225465
methyl 3-hydroxy-2-methylsulfonyl-3-phenylpropanoate
CID 175120502
methyl 2-deuterio-2-phenylpropanoate
CID 11984149
ethyl (2S)-2-phenylpropanoate
CID 7204861
methyl 2-methyl-3,3-diphenylpropanoate
CID 14089584
dimethyl 2-phenylpropanedioate;ethane
CID 91499304
ethane;methyl 2-methyl-3-phenylbutanoate
CID 161408482
methyl 3-chloro-3-oxo-2-phenylpropanoate
CID 12726479
methyl 2-hydroxy-3-phenylbutanoate
CID 14023743

Frequently Asked Questions

What is the IUPAC name of methyl 2-phenylpropanoate;sulfuryl dichloride?
The IUPAC name of methyl 2-phenylpropanoate;sulfuryl dichloride (CID 174591515) is methyl 2-phenylpropanoate;sulfuryl dichloride.
What is the SMILES notation for methyl 2-phenylpropanoate;sulfuryl dichloride?
The canonical SMILES for methyl 2-phenylpropanoate;sulfuryl dichloride is COC(=O)C(C)c1ccccc1.O=S(=O)(Cl)Cl.
What is the InChIKey of methyl 2-phenylpropanoate;sulfuryl dichloride?
The InChIKey is RSXAUUDUFGJEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2.Cl2O2S/c1-8(10(11)12-2)9-6-4-3-5-7-9;1-5(2,3)4/h3-8H,1-2H3;.
What are the key properties of methyl 2-phenylpropanoate;sulfuryl dichloride?
methyl 2-phenylpropanoate;sulfuryl dichloride has a molecular weight of 299.18 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenylpropanoate;sulfuryl dichloride is sourced from PubChem (CID 174591515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).