ethyl 2-[(4-chlorophenyl)methylsulfonyl]pentanoate

C14H19ClO4S — CID 114790065

IUPACethyl 2-[(4-chlorophenyl)methylsulfonyl]pentanoate
SMILESCCCC(C(=O)OCC)S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClO4S/c1-3-5-13(14(16)19-4-2)20(17,18)10-11-6-8-12(15)9-7-11/h6-9,13H,3-5,10H2,1-2H3
InChIKeyISQSXQSDWWOYII-UHFFFAOYSA-N
MW318.82 g/mol
LogP2.99
Rot. Bonds7

About ethyl 2-[(4-chlorophenyl)methylsulfonyl]pentanoate

ethyl 2-[(4-chlorophenyl)methylsulfonyl]pentanoate (PubChem CID 114790065) has the molecular formula C14H19ClO4S and a molecular weight of 318.82 g/mol. Its IUPAC name is ethyl 2-[(4-chlorophenyl)methylsulfonyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[(4-chlorophenyl)methylsulfonyl]pentanoate
PubChem CID114790065
Molecular FormulaC14H19ClO4S
Molecular Weight318.82 g/mol
Exact Mass318.07
IUPAC Nameethyl 2-[(4-chlorophenyl)methylsulfonyl]pentanoate
SMILESCCCC(C(=O)OCC)S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClO4S/c1-3-5-13(14(16)19-4-2)20(17,18)10-11-6-8-12(15)9-7-11/h6-9,13H,3-5,10H2,1-2H3
InChIKeyISQSXQSDWWOYII-UHFFFAOYSA-N
XLogP2.99
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.82
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-amino-2-[(4-chlorophenyl)methylsulfonyl]propanoate
CID 114242224
ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybutanoate
CID 101370684
ethyl (2R)-2-bromo-3-(4-chlorophenyl)propanoate
CID 2313752
diethyl 2-[3-(4-chlorophenyl)propyl]propanedioate
CID 54537439
(4-chlorophenyl)methyl 2-aminopentanoate
CID 65126938
ethyl 3-(4-chlorophenyl)-4-[(4-chlorophenyl)methylsulfonyl]-2-cyanobutanoate
CID 101446724
ethyl 7-(4-chlorophenyl)-2-naphthalen-1-ylsulfonylheptanoate
CID 23047898
ethyl 7-(4-chlorophenyl)-2-thiophen-2-ylsulfonylheptanoate
CID 14182536
ethyl 2-[(4-chlorophenyl)methylsulfanyl]propanoate
CID 20542836
ethyl (2R)-2-amino-2-(4-chlorophenyl)acetate
CID 31882254
ethyl (2S)-2-amino-2-(4-chlorophenyl)acetate
CID 31882253
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chlorophenyl)methylsulfonyl]pentanoate?
The IUPAC name of ethyl 2-[(4-chlorophenyl)methylsulfonyl]pentanoate (CID 114790065) is ethyl 2-[(4-chlorophenyl)methylsulfonyl]pentanoate.
What is the SMILES notation for ethyl 2-[(4-chlorophenyl)methylsulfonyl]pentanoate?
The canonical SMILES for ethyl 2-[(4-chlorophenyl)methylsulfonyl]pentanoate is CCCC(C(=O)OCC)S(=O)(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[(4-chlorophenyl)methylsulfonyl]pentanoate?
The InChIKey is ISQSXQSDWWOYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO4S/c1-3-5-13(14(16)19-4-2)20(17,18)10-11-6-8-12(15)9-7-11/h6-9,13H,3-5,10H2,1-2H3.
What are the key properties of ethyl 2-[(4-chlorophenyl)methylsulfonyl]pentanoate?
ethyl 2-[(4-chlorophenyl)methylsulfonyl]pentanoate has a molecular weight of 318.82 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chlorophenyl)methylsulfonyl]pentanoate is sourced from PubChem (CID 114790065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).