2-(4-methylphenoxy)ethyl (2R)-2-(4-nitrophenyl)sulfonylpropanoate

C18H19NO7S — CID 8984406

IUPAC2-(4-methylphenoxy)ethyl (2R)-2-(4-nitrophenyl)sulfonylpropanoate
SMILESCc1ccc(OCCOC(=O)[C@@H](C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H19NO7S/c1-13-3-7-16(8-4-13)25-11-12-26-18(20)14(2)27(23,24)17-9-5-15(6-10-17)19(21)22/h3-10,14H,11-12H2,1-2H3/t14-/m1/s1
InChIKeyOXDBSVWUSCWIBE-CQSZACIVSA-N
MW393.42 g/mol
LogP2.69
Rot. Bonds8

About 2-(4-methylphenoxy)ethyl (2R)-2-(4-nitrophenyl)sulfonylpropanoate

2-(4-methylphenoxy)ethyl (2R)-2-(4-nitrophenyl)sulfonylpropanoate (PubChem CID 8984406) has the molecular formula C18H19NO7S and a molecular weight of 393.42 g/mol. Its IUPAC name is 2-(4-methylphenoxy)ethyl (2R)-2-(4-nitrophenyl)sulfonylpropanoate.

Molecular Properties

Compound Name2-(4-methylphenoxy)ethyl (2R)-2-(4-nitrophenyl)sulfonylpropanoate
PubChem CID8984406
Molecular FormulaC18H19NO7S
Molecular Weight393.42 g/mol
Exact Mass393.09
IUPAC Name2-(4-methylphenoxy)ethyl (2R)-2-(4-nitrophenyl)sulfonylpropanoate
SMILESCc1ccc(OCCOC(=O)[C@@H](C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H19NO7S/c1-13-3-7-16(8-4-13)25-11-12-26-18(20)14(2)27(23,24)17-9-5-15(6-10-17)19(21)22/h3-10,14H,11-12H2,1-2H3/t14-/m1/s1
InChIKeyOXDBSVWUSCWIBE-CQSZACIVSA-N
XLogP2.69
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-nitrophenoxy)ethyl 2-(4-methylphenoxy)acetate
CID 2414866
ethyl 2-(4-methylphenyl)sulfonylpropanoate
CID 10848678
(2S)-2-(4-nitrophenyl)sulfonylpropanoate
CID 2463157
1-methyl-4-[3-(4-nitrophenyl)propoxy]benzene
CID 154265214
2-[4-(4-nitrophenyl)phenoxy]ethyl prop-2-enoate
CID 139922179
[2-oxo-2-(pentan-3-ylamino)ethyl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate
CID 8984470
[2-(cyclopentylamino)-2-oxoethyl] (2S)-2-(4-nitrophenyl)sulfonylpropanoate
CID 8984607
(Z)-N-methoxy-1-(4-methylphenyl)-1-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]methanimine
CID 6529063
4-nitrophenol;2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-[2-(2-propoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
CID 158548706
2-(4-cyanophenoxy)ethyl 2-(4-nitrophenyl)sulfanylpropanoate
CID 42915895
1-methyl-4-[2-(4-nitrophenyl)sulfanylethoxy]benzene
CID 134017030
ethyl 2-amino-4-(4-nitrophenoxy)butanoate
CID 63039415

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)ethyl (2R)-2-(4-nitrophenyl)sulfonylpropanoate?
The IUPAC name of 2-(4-methylphenoxy)ethyl (2R)-2-(4-nitrophenyl)sulfonylpropanoate (CID 8984406) is 2-(4-methylphenoxy)ethyl (2R)-2-(4-nitrophenyl)sulfonylpropanoate.
What is the SMILES notation for 2-(4-methylphenoxy)ethyl (2R)-2-(4-nitrophenyl)sulfonylpropanoate?
The canonical SMILES for 2-(4-methylphenoxy)ethyl (2R)-2-(4-nitrophenyl)sulfonylpropanoate is Cc1ccc(OCCOC(=O)[C@@H](C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-(4-methylphenoxy)ethyl (2R)-2-(4-nitrophenyl)sulfonylpropanoate?
The InChIKey is OXDBSVWUSCWIBE-CQSZACIVSA-N. The full InChI is InChI=1S/C18H19NO7S/c1-13-3-7-16(8-4-13)25-11-12-26-18(20)14(2)27(23,24)17-9-5-15(6-10-17)19(21)22/h3-10,14H,11-12H2,1-2H3/t14-/m1/s1.
What are the key properties of 2-(4-methylphenoxy)ethyl (2R)-2-(4-nitrophenyl)sulfonylpropanoate?
2-(4-methylphenoxy)ethyl (2R)-2-(4-nitrophenyl)sulfonylpropanoate has a molecular weight of 393.42 g/mol, XLogP of 2.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)ethyl (2R)-2-(4-nitrophenyl)sulfonylpropanoate is sourced from PubChem (CID 8984406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).