methyl 3-chlorosulfonyl-2-phenylpropanoate

C10H11ClO4S — CID 75524964

IUPACmethyl 3-chlorosulfonyl-2-phenylpropanoate
SMILESCOC(=O)C(CS(=O)(=O)Cl)c1ccccc1
InChIInChI=1S/C10H11ClO4S/c1-15-10(12)9(7-16(11,13)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
InChIKeyWWYNHZWNQNGIPF-UHFFFAOYSA-N
MW262.71 g/mol
LogP1.51
Rot. Bonds4

About methyl 3-chlorosulfonyl-2-phenylpropanoate

methyl 3-chlorosulfonyl-2-phenylpropanoate (PubChem CID 75524964) has the molecular formula C10H11ClO4S and a molecular weight of 262.71 g/mol. Its IUPAC name is methyl 3-chlorosulfonyl-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-chlorosulfonyl-2-phenylpropanoate
PubChem CID75524964
Molecular FormulaC10H11ClO4S
Molecular Weight262.71 g/mol
Exact Mass262.01
IUPAC Namemethyl 3-chlorosulfonyl-2-phenylpropanoate
SMILESCOC(=O)C(CS(=O)(=O)Cl)c1ccccc1
InChIInChI=1S/C10H11ClO4S/c1-15-10(12)9(7-16(11,13)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
InChIKeyWWYNHZWNQNGIPF-UHFFFAOYSA-N
XLogP1.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.71
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chlorosulfonyl-2-phenylpropanoate?
The IUPAC name of methyl 3-chlorosulfonyl-2-phenylpropanoate (CID 75524964) is methyl 3-chlorosulfonyl-2-phenylpropanoate.
What is the SMILES notation for methyl 3-chlorosulfonyl-2-phenylpropanoate?
The canonical SMILES for methyl 3-chlorosulfonyl-2-phenylpropanoate is COC(=O)C(CS(=O)(=O)Cl)c1ccccc1.
What is the InChIKey of methyl 3-chlorosulfonyl-2-phenylpropanoate?
The InChIKey is WWYNHZWNQNGIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO4S/c1-15-10(12)9(7-16(11,13)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3.
What are the key properties of methyl 3-chlorosulfonyl-2-phenylpropanoate?
methyl 3-chlorosulfonyl-2-phenylpropanoate has a molecular weight of 262.71 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chlorosulfonyl-2-phenylpropanoate is sourced from PubChem (CID 75524964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).