ethyl 3-(4-chlorophenyl)sulfonyl-2-hydroxypropanoate

C11H13ClO5S — CID 22086033

IUPACethyl 3-(4-chlorophenyl)sulfonyl-2-hydroxypropanoate
SMILESCCOC(=O)C(O)CS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO5S/c1-2-17-11(14)10(13)7-18(15,16)9-5-3-8(12)4-6-9/h3-6,10,13H,2,7H2,1H3
InChIKeyLFMHVVWZHPNFIB-UHFFFAOYSA-N
MW292.74 g/mol
LogP1.04
Rot. Bonds5

About ethyl 3-(4-chlorophenyl)sulfonyl-2-hydroxypropanoate

ethyl 3-(4-chlorophenyl)sulfonyl-2-hydroxypropanoate (PubChem CID 22086033) has the molecular formula C11H13ClO5S and a molecular weight of 292.74 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)sulfonyl-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)sulfonyl-2-hydroxypropanoate
PubChem CID22086033
Molecular FormulaC11H13ClO5S
Molecular Weight292.74 g/mol
Exact Mass292.02
IUPAC Nameethyl 3-(4-chlorophenyl)sulfonyl-2-hydroxypropanoate
SMILESCCOC(=O)C(O)CS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO5S/c1-2-17-11(14)10(13)7-18(15,16)9-5-3-8(12)4-6-9/h3-6,10,13H,2,7H2,1H3
InChIKeyLFMHVVWZHPNFIB-UHFFFAOYSA-N
XLogP1.04
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)sulfonyl-3-methylbutan-2-ol
CID 106584897
(2R)-1-(4-chlorophenyl)sulfonylpropan-2-ol
CID 131862935
3-(4-chlorophenyl)sulfonyl-2-ethoxypropan-1-amine
CID 64697562
ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybutanoate
CID 101370684
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
diethyl (2R,3S)-2-(4-chlorophenyl)sulfonyloxy-3-ethylbutanedioate
CID 171755856
ethyl (2R,3R)-3-(4-chlorophenyl)-2,3-dihydroxypropanoate
CID 102298817
ethyl (2R)-2-amino-2-(4-chlorophenyl)acetate
CID 31882254
ethyl (2S)-2-amino-2-(4-chlorophenyl)acetate
CID 31882253
ethyl 2-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 24777338
2-(4-chlorophenyl)sulfonyl-1-(3-methylphenyl)ethanol
CID 106584901
ethyl 2-(4-chlorophenyl)sulfonyl-2-(2,5-difluorophenyl)acetate
CID 142175698

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)sulfonyl-2-hydroxypropanoate?
The IUPAC name of ethyl 3-(4-chlorophenyl)sulfonyl-2-hydroxypropanoate (CID 22086033) is ethyl 3-(4-chlorophenyl)sulfonyl-2-hydroxypropanoate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)sulfonyl-2-hydroxypropanoate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)sulfonyl-2-hydroxypropanoate is CCOC(=O)C(O)CS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)sulfonyl-2-hydroxypropanoate?
The InChIKey is LFMHVVWZHPNFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO5S/c1-2-17-11(14)10(13)7-18(15,16)9-5-3-8(12)4-6-9/h3-6,10,13H,2,7H2,1H3.
What are the key properties of ethyl 3-(4-chlorophenyl)sulfonyl-2-hydroxypropanoate?
ethyl 3-(4-chlorophenyl)sulfonyl-2-hydroxypropanoate has a molecular weight of 292.74 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)sulfonyl-2-hydroxypropanoate is sourced from PubChem (CID 22086033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).