2-(4-chlorophenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate

C16H14ClNO7S — CID 2620204

IUPAC2-(4-chlorophenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCCOc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClNO7S/c1-26(22,23)15-7-2-11(10-14(15)18(20)21)16(19)25-9-8-24-13-5-3-12(17)4-6-13/h2-7,10H,8-9H2,1H3
InChIKeyNIDSQHFFQREZDY-UHFFFAOYSA-N
MW399.81 g/mol
LogP2.89
Rot. Bonds7

About 2-(4-chlorophenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate

2-(4-chlorophenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 2620204) has the molecular formula C16H14ClNO7S and a molecular weight of 399.81 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name2-(4-chlorophenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate
PubChem CID2620204
Molecular FormulaC16H14ClNO7S
Molecular Weight399.81 g/mol
Exact Mass399.02
IUPAC Name2-(4-chlorophenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCCOc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClNO7S/c1-26(22,23)15-7-2-11(10-14(15)18(20)21)16(19)25-9-8-24-13-5-3-12(17)4-6-13/h2-7,10H,8-9H2,1H3
InChIKeyNIDSQHFFQREZDY-UHFFFAOYSA-N
XLogP2.89
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.81
LogP ≤ 52.89
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-ethoxyphenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate
CID 2620240
[2-(4-chlorophenyl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620441
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620480
(2,4-dichlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 2078973
2-(4-fluorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate
CID 7261702
(2,4,6-trichlorophenyl) 4-methylsulfonyl-3-nitrobenzoate
CID 55335083
2-(2,4-dichlorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate
CID 7261704
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620458
2-(4-methylphenoxy)ethyl 4-bromo-3-nitrobenzoate
CID 7363276
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2114987
2-(4-chlorophenoxy)ethyl 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7753803
(2-oxo-2-propan-2-yloxyethyl) 4-methylsulfonyl-3-nitrobenzoate
CID 27026883

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of 2-(4-chlorophenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate (CID 2620204) is 2-(4-chlorophenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for 2-(4-chlorophenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for 2-(4-chlorophenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate is CS(=O)(=O)c1ccc(C(=O)OCCOc2ccc(Cl)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-chlorophenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is NIDSQHFFQREZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO7S/c1-26(22,23)15-7-2-11(10-14(15)18(20)21)16(19)25-9-8-24-13-5-3-12(17)4-6-13/h2-7,10H,8-9H2,1H3.
What are the key properties of 2-(4-chlorophenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate?
2-(4-chlorophenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 399.81 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 2620204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).