2-(2-nitrooxyethylsulfonyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

C18H21NO8S — CID 10409347

IUPAC2-(2-nitrooxyethylsulfonyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)OCCS(=O)(=O)CCO[N+](=O)[O-])ccc2c1
InChIInChI=1S/C18H21NO8S/c1-13(14-3-4-16-12-17(25-2)6-5-15(16)11-14)18(20)26-7-9-28(23,24)10-8-27-19(21)22/h3-6,11-13H,7-10H2,1-2H3/t13-/m0/s1
InChIKeyYJKUNGYWTYKVON-ZDUSSCGKSA-N
MW411.43 g/mol
LogP2.12
Rot. Bonds10

About 2-(2-nitrooxyethylsulfonyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

2-(2-nitrooxyethylsulfonyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 10409347) has the molecular formula C18H21NO8S and a molecular weight of 411.43 g/mol. Its IUPAC name is 2-(2-nitrooxyethylsulfonyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name2-(2-nitrooxyethylsulfonyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID10409347
Molecular FormulaC18H21NO8S
Molecular Weight411.43 g/mol
Exact Mass411.10
IUPAC Name2-(2-nitrooxyethylsulfonyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)OCCS(=O)(=O)CCO[N+](=O)[O-])ccc2c1
InChIInChI=1S/C18H21NO8S/c1-13(14-3-4-16-12-17(25-2)6-5-15(16)11-14)18(20)26-7-9-28(23,24)10-8-27-19(21)22/h3-6,11-13H,7-10H2,1-2H3/t13-/m0/s1
InChIKeyYJKUNGYWTYKVON-ZDUSSCGKSA-N
XLogP2.12
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chlorosulfonylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 51351147
2-[(4-methylphenyl)sulfonyl-(2-nitrooxyethyl)amino]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 11756283
2-methoxyethyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261822
3-methylsulfonyloxypropyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 89099658
propyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 102378352
butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54393649
[3-(nitrooxymethyl)phenyl]methyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 143021689
1-O-methyl 3-O-[2-(2-nitrooxyethylsulfonyl)ethyl] 2-(6-methoxynaphthalen-2-yl)-2-methylpropanedioate
CID 90905916
4-nitrooxybutyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate
CID 118520452
2-[hydroxy(oxido)amino]oxyethyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 163127926
2-nitrooxyethyl 3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxybenzoate
CID 10365904
heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261824

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrooxyethylsulfonyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of 2-(2-nitrooxyethylsulfonyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (CID 10409347) is 2-(2-nitrooxyethylsulfonyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for 2-(2-nitrooxyethylsulfonyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for 2-(2-nitrooxyethylsulfonyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is COc1ccc2cc([C@H](C)C(=O)OCCS(=O)(=O)CCO[N+](=O)[O-])ccc2c1.
What is the InChIKey of 2-(2-nitrooxyethylsulfonyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is YJKUNGYWTYKVON-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21NO8S/c1-13(14-3-4-16-12-17(25-2)6-5-15(16)11-14)18(20)26-7-9-28(23,24)10-8-27-19(21)22/h3-6,11-13H,7-10H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-(2-nitrooxyethylsulfonyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
2-(2-nitrooxyethylsulfonyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 411.43 g/mol, XLogP of 2.12, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrooxyethylsulfonyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 10409347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).