2-(4-chlorophenyl)sulfanylethyl 4-methoxy-3-nitrobenzoate

C16H14ClNO5S — CID 7700870

IUPAC2-(4-chlorophenyl)sulfanylethyl 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCCSc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClNO5S/c1-22-15-7-2-11(10-14(15)18(20)21)16(19)23-8-9-24-13-5-3-12(17)4-6-13/h2-7,10H,8-9H2,1H3
InChIKeyUGNORSJNBUCLID-UHFFFAOYSA-N
MW367.81 g/mol
LogP4.21
Rot. Bonds7

About 2-(4-chlorophenyl)sulfanylethyl 4-methoxy-3-nitrobenzoate

2-(4-chlorophenyl)sulfanylethyl 4-methoxy-3-nitrobenzoate (PubChem CID 7700870) has the molecular formula C16H14ClNO5S and a molecular weight of 367.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanylethyl 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanylethyl 4-methoxy-3-nitrobenzoate
PubChem CID7700870
Molecular FormulaC16H14ClNO5S
Molecular Weight367.81 g/mol
Exact Mass367.03
IUPAC Name2-(4-chlorophenyl)sulfanylethyl 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCCSc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClNO5S/c1-22-15-7-2-11(10-14(15)18(20)21)16(19)23-8-9-24-13-5-3-12(17)4-6-13/h2-7,10H,8-9H2,1H3
InChIKeyUGNORSJNBUCLID-UHFFFAOYSA-N
XLogP4.21
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.81
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 7785917
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 7629838
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 42983016
(4,5-dimethoxy-2-methylphenyl)methyl 4-methoxy-3-nitrobenzoate
CID 7785891
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
2-(4-chlorophenyl)sulfanylethyl 2,3,4-trimethoxybenzoate
CID 7698513
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562615
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562417
[2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 16796657
[2-(4-chlorophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9389605
(2-amino-2-oxoethyl) 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
CID 2575796
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562561

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanylethyl 4-methoxy-3-nitrobenzoate?
The IUPAC name of 2-(4-chlorophenyl)sulfanylethyl 4-methoxy-3-nitrobenzoate (CID 7700870) is 2-(4-chlorophenyl)sulfanylethyl 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanylethyl 4-methoxy-3-nitrobenzoate?
The canonical SMILES for 2-(4-chlorophenyl)sulfanylethyl 4-methoxy-3-nitrobenzoate is COc1ccc(C(=O)OCCSc2ccc(Cl)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-chlorophenyl)sulfanylethyl 4-methoxy-3-nitrobenzoate?
The InChIKey is UGNORSJNBUCLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO5S/c1-22-15-7-2-11(10-14(15)18(20)21)16(19)23-8-9-24-13-5-3-12(17)4-6-13/h2-7,10H,8-9H2,1H3.
What are the key properties of 2-(4-chlorophenyl)sulfanylethyl 4-methoxy-3-nitrobenzoate?
2-(4-chlorophenyl)sulfanylethyl 4-methoxy-3-nitrobenzoate has a molecular weight of 367.81 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanylethyl 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 7700870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).