methyl 3-(4-chlorophenyl)sulfinylpropanoate

C10H11ClO3S — CID 15177543

IUPACmethyl 3-(4-chlorophenyl)sulfinylpropanoate
SMILESCOC(=O)CCS(=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H11ClO3S/c1-14-10(12)6-7-15(13)9-4-2-8(11)3-5-9/h2-5H,6-7H2,1H3
InChIKeyBDAVDIOUAVWHGY-UHFFFAOYSA-N
MW246.71 g/mol
LogP2.01
Rot. Bonds4

About methyl 3-(4-chlorophenyl)sulfinylpropanoate

methyl 3-(4-chlorophenyl)sulfinylpropanoate (PubChem CID 15177543) has the molecular formula C10H11ClO3S and a molecular weight of 246.71 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)sulfinylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)sulfinylpropanoate
PubChem CID15177543
Molecular FormulaC10H11ClO3S
Molecular Weight246.71 g/mol
Exact Mass246.01
IUPAC Namemethyl 3-(4-chlorophenyl)sulfinylpropanoate
SMILESCOC(=O)CCS(=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H11ClO3S/c1-14-10(12)6-7-15(13)9-4-2-8(11)3-5-9/h2-5H,6-7H2,1H3
InChIKeyBDAVDIOUAVWHGY-UHFFFAOYSA-N
XLogP2.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.71
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)sulfinylpropanoate?
The IUPAC name of methyl 3-(4-chlorophenyl)sulfinylpropanoate (CID 15177543) is methyl 3-(4-chlorophenyl)sulfinylpropanoate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)sulfinylpropanoate?
The canonical SMILES for methyl 3-(4-chlorophenyl)sulfinylpropanoate is COC(=O)CCS(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-(4-chlorophenyl)sulfinylpropanoate?
The InChIKey is BDAVDIOUAVWHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO3S/c1-14-10(12)6-7-15(13)9-4-2-8(11)3-5-9/h2-5H,6-7H2,1H3.
What are the key properties of methyl 3-(4-chlorophenyl)sulfinylpropanoate?
methyl 3-(4-chlorophenyl)sulfinylpropanoate has a molecular weight of 246.71 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)sulfinylpropanoate is sourced from PubChem (CID 15177543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).