methyl (3R)-3-(4-chlorophenyl)sulfonyloxybutanoate

C11H13ClO5S — CID 10085748

IUPACmethyl (3R)-3-(4-chlorophenyl)sulfonyloxybutanoate
SMILESCOC(=O)C[C@@H](C)OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO5S/c1-8(7-11(13)16-2)17-18(14,15)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3/t8-/m1/s1
InChIKeyWIFTULLCBKBMND-MRVPVSSYSA-N
MW292.74 g/mol
LogP2.00
Rot. Bonds5

About methyl (3R)-3-(4-chlorophenyl)sulfonyloxybutanoate

methyl (3R)-3-(4-chlorophenyl)sulfonyloxybutanoate (PubChem CID 10085748) has the molecular formula C11H13ClO5S and a molecular weight of 292.74 g/mol. Its IUPAC name is methyl (3R)-3-(4-chlorophenyl)sulfonyloxybutanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(4-chlorophenyl)sulfonyloxybutanoate
PubChem CID10085748
Molecular FormulaC11H13ClO5S
Molecular Weight292.74 g/mol
Exact Mass292.02
IUPAC Namemethyl (3R)-3-(4-chlorophenyl)sulfonyloxybutanoate
SMILESCOC(=O)C[C@@H](C)OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO5S/c1-8(7-11(13)16-2)17-18(14,15)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3/t8-/m1/s1
InChIKeyWIFTULLCBKBMND-MRVPVSSYSA-N
XLogP2.00
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(4-chlorophenyl)sulfonyloxybutanoate?
The IUPAC name of methyl (3R)-3-(4-chlorophenyl)sulfonyloxybutanoate (CID 10085748) is methyl (3R)-3-(4-chlorophenyl)sulfonyloxybutanoate.
What is the SMILES notation for methyl (3R)-3-(4-chlorophenyl)sulfonyloxybutanoate?
The canonical SMILES for methyl (3R)-3-(4-chlorophenyl)sulfonyloxybutanoate is COC(=O)C[C@@H](C)OS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl (3R)-3-(4-chlorophenyl)sulfonyloxybutanoate?
The InChIKey is WIFTULLCBKBMND-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H13ClO5S/c1-8(7-11(13)16-2)17-18(14,15)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3/t8-/m1/s1.
What are the key properties of methyl (3R)-3-(4-chlorophenyl)sulfonyloxybutanoate?
methyl (3R)-3-(4-chlorophenyl)sulfonyloxybutanoate has a molecular weight of 292.74 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(4-chlorophenyl)sulfonyloxybutanoate is sourced from PubChem (CID 10085748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).