2-[2-(1-chloroethoxycarbonyloxy)ethylsulfanyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

C21H25ClO6S — CID 67445263

IUPAC2-[2-(1-chloroethoxycarbonyloxy)ethylsulfanyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)OCCSCCOC(=O)OC(C)Cl)ccc2c1
InChIInChI=1S/C21H25ClO6S/c1-14(16-4-5-18-13-19(25-3)7-6-17(18)12-16)20(23)26-8-10-29-11-9-27-21(24)28-15(2)22/h4-7,12-15H,8-11H2,1-3H3/t14-,15?/m0/s1
InChIKeyIGRPEZGJGDBCPQ-MLCCFXAWSA-N
MW440.95 g/mol
LogP4.97
Rot. Bonds10

About 2-[2-(1-chloroethoxycarbonyloxy)ethylsulfanyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

2-[2-(1-chloroethoxycarbonyloxy)ethylsulfanyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 67445263) has the molecular formula C21H25ClO6S and a molecular weight of 440.95 g/mol. Its IUPAC name is 2-[2-(1-chloroethoxycarbonyloxy)ethylsulfanyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name2-[2-(1-chloroethoxycarbonyloxy)ethylsulfanyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID67445263
Molecular FormulaC21H25ClO6S
Molecular Weight440.95 g/mol
Exact Mass440.11
IUPAC Name2-[2-(1-chloroethoxycarbonyloxy)ethylsulfanyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)OCCSCCOC(=O)OC(C)Cl)ccc2c1
InChIInChI=1S/C21H25ClO6S/c1-14(16-4-5-18-13-19(25-3)7-6-17(18)12-16)20(23)26-8-10-29-11-9-27-21(24)28-15(2)22/h4-7,12-15H,8-11H2,1-3H3/t14-,15?/m0/s1
InChIKeyIGRPEZGJGDBCPQ-MLCCFXAWSA-N
XLogP4.97
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethylsulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 21075929
4-(1-chloroethoxycarbonyloxy)but-2-enyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 67447856
2-methoxyethyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261822
2-(2-hydroxyethyldisulfanyl)ethyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 87404087
propyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 102378352
butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54393649
2-chlorosulfonylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 51351147
heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261824
chloro (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 90693422
2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 77050639
[4-(1-chloroethoxycarbonyloxy)oxolan-3-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 67445718
butan-2-yl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 10016853

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-chloroethoxycarbonyloxy)ethylsulfanyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of 2-[2-(1-chloroethoxycarbonyloxy)ethylsulfanyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (CID 67445263) is 2-[2-(1-chloroethoxycarbonyloxy)ethylsulfanyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for 2-[2-(1-chloroethoxycarbonyloxy)ethylsulfanyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for 2-[2-(1-chloroethoxycarbonyloxy)ethylsulfanyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is COc1ccc2cc([C@H](C)C(=O)OCCSCCOC(=O)OC(C)Cl)ccc2c1.
What is the InChIKey of 2-[2-(1-chloroethoxycarbonyloxy)ethylsulfanyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is IGRPEZGJGDBCPQ-MLCCFXAWSA-N. The full InChI is InChI=1S/C21H25ClO6S/c1-14(16-4-5-18-13-19(25-3)7-6-17(18)12-16)20(23)26-8-10-29-11-9-27-21(24)28-15(2)22/h4-7,12-15H,8-11H2,1-3H3/t14-,15?/m0/s1.
What are the key properties of 2-[2-(1-chloroethoxycarbonyloxy)ethylsulfanyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
2-[2-(1-chloroethoxycarbonyloxy)ethylsulfanyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 440.95 g/mol, XLogP of 4.97, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-chloroethoxycarbonyloxy)ethylsulfanyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 67445263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).