(3-cyanophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate

C16H12N2O6S — CID 42985548

IUPAC(3-cyanophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCc2cccc(C#N)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12N2O6S/c1-25(22,23)15-6-5-13(8-14(15)18(20)21)16(19)24-10-12-4-2-3-11(7-12)9-17/h2-8H,10H2,1H3
InChIKeyNXCDHHLDRMUTBK-UHFFFAOYSA-N
MW360.35 g/mol
LogP2.23
Rot. Bonds5

About (3-cyanophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate

(3-cyanophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 42985548) has the molecular formula C16H12N2O6S and a molecular weight of 360.35 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
PubChem CID42985548
Molecular FormulaC16H12N2O6S
Molecular Weight360.35 g/mol
Exact Mass360.04
IUPAC Name(3-cyanophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCc2cccc(C#N)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12N2O6S/c1-25(22,23)15-6-5-13(8-14(15)18(20)21)16(19)24-10-12-4-2-3-11(7-12)9-17/h2-8H,10H2,1H3
InChIKeyNXCDHHLDRMUTBK-UHFFFAOYSA-N
XLogP2.23
TPSA127.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 52.23
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

(4-tert-butylphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 7273528
(2-methoxyphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 7638369
[2-oxo-2-(3-phenylpropylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620590
(3-cyanophenyl)methyl 3-(dimethylsulfamoyl)benzoate
CID 7960623
(1,3-dioxoisoindol-2-yl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 2475853
(2,4-dichlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 2078973
(4-cyanophenyl)methyl 4-methoxy-3-nitrobenzoate
CID 2673309
(3-cyanophenyl)methyl 4-propan-2-ylbenzoate
CID 7969143
(4-cyanophenyl)methyl 4-(ethylamino)-3-nitrobenzoate
CID 23882023
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 55308525
(3-cyanophenyl)methyl 4-(4-hydroxyphenyl)benzoate
CID 7133515
2-(4-ethoxyphenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate
CID 2620240

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of (3-cyanophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate (CID 42985548) is (3-cyanophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for (3-cyanophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for (3-cyanophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate is CS(=O)(=O)c1ccc(C(=O)OCc2cccc(C#N)c2)cc1[N+](=O)[O-].
What is the InChIKey of (3-cyanophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is NXCDHHLDRMUTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O6S/c1-25(22,23)15-6-5-13(8-14(15)18(20)21)16(19)24-10-12-4-2-3-11(7-12)9-17/h2-8H,10H2,1H3.
What are the key properties of (3-cyanophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate?
(3-cyanophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 360.35 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 42985548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).