(2-methoxyphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate

C16H15NO7S — CID 7638369

IUPAC(2-methoxyphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
SMILESCOc1ccccc1COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15NO7S/c1-23-14-6-4-3-5-12(14)10-24-16(18)11-7-8-15(25(2,21)22)13(9-11)17(19)20/h3-9H,10H2,1-2H3
InChIKeyXFLVOCIYHLECGW-UHFFFAOYSA-N
MW365.36 g/mol
LogP2.36
Rot. Bonds6

About (2-methoxyphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate

(2-methoxyphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 7638369) has the molecular formula C16H15NO7S and a molecular weight of 365.36 g/mol. Its IUPAC name is (2-methoxyphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name(2-methoxyphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
PubChem CID7638369
Molecular FormulaC16H15NO7S
Molecular Weight365.36 g/mol
Exact Mass365.06
IUPAC Name(2-methoxyphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
SMILESCOc1ccccc1COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15NO7S/c1-23-14-6-4-3-5-12(14)10-24-16(18)11-7-8-15(25(2,21)22)13(9-11)17(19)20/h3-9H,10H2,1-2H3
InChIKeyXFLVOCIYHLECGW-UHFFFAOYSA-N
XLogP2.36
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(2,4-dichlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 2078973
(1,3-dioxoisoindol-2-yl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 2475853
(2-nitrophenyl)methyl 3,4-dimethoxybenzoate
CID 3965784
(4-tert-butylphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 7273528
(2-bromophenyl)methyl 4-methoxy-3-nitrobenzoate
CID 7381990
(3-cyanophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 42985548
[2-oxo-2-(3-phenylpropylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620590
(2-oxo-2-propan-2-yloxyethyl) 4-methylsulfonyl-3-nitrobenzoate
CID 27026883
[2-(4-chlorophenyl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620441
(2-methoxyphenyl)methyl 4-hydroxybenzoate
CID 7777293
(4,5-dimethoxy-2-methylphenyl)methyl 4-methoxy-3-nitrobenzoate
CID 7785891
2-(4-ethoxyphenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate
CID 2620240

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of (2-methoxyphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate (CID 7638369) is (2-methoxyphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for (2-methoxyphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for (2-methoxyphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate is COc1ccccc1COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1.
What is the InChIKey of (2-methoxyphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is XFLVOCIYHLECGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO7S/c1-23-14-6-4-3-5-12(14)10-24-16(18)11-7-8-15(25(2,21)22)13(9-11)17(19)20/h3-9H,10H2,1-2H3.
What are the key properties of (2-methoxyphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate?
(2-methoxyphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 365.36 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 7638369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).