methyl 5-methylsulfonyl-2-nitro-4-pentan-3-ylbenzoate

C14H19NO6S — CID 54430572

IUPACmethyl 5-methylsulfonyl-2-nitro-4-pentan-3-ylbenzoate
SMILESCCC(CC)c1cc([N+](=O)[O-])c(C(=O)OC)cc1S(C)(=O)=O
InChIInChI=1S/C14H19NO6S/c1-5-9(6-2)10-7-12(15(17)18)11(14(16)21-3)8-13(10)22(4,19)20/h7-9H,5-6H2,1-4H3
InChIKeyWHECIFVOTHZNMY-UHFFFAOYSA-N
MW329.37 g/mol
LogP2.69
Rot. Bonds6

About methyl 5-methylsulfonyl-2-nitro-4-pentan-3-ylbenzoate

methyl 5-methylsulfonyl-2-nitro-4-pentan-3-ylbenzoate (PubChem CID 54430572) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is methyl 5-methylsulfonyl-2-nitro-4-pentan-3-ylbenzoate.

Molecular Properties

Compound Namemethyl 5-methylsulfonyl-2-nitro-4-pentan-3-ylbenzoate
PubChem CID54430572
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Namemethyl 5-methylsulfonyl-2-nitro-4-pentan-3-ylbenzoate
SMILESCCC(CC)c1cc([N+](=O)[O-])c(C(=O)OC)cc1S(C)(=O)=O
InChIInChI=1S/C14H19NO6S/c1-5-9(6-2)10-7-12(15(17)18)11(14(16)21-3)8-13(10)22(4,19)20/h7-9H,5-6H2,1-4H3
InChIKeyWHECIFVOTHZNMY-UHFFFAOYSA-N
XLogP2.69
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl 4-butyl-5-methylsulfonyl-2-nitrobenzoate
CID 18937370
methyl 5-methylsulfonyl-2-nitrobenzoate
CID 58967438
methyl 4-imidazol-1-yl-5-methylsulfonyl-2-nitrobenzoate
CID 18920150
methyl 5-chloro-4-chlorosulfonyl-2-nitrobenzoate
CID 131511242
methyl 2-hydroxy-5-methylsulfonyl-3-nitrobenzoate
CID 23046767
methyl 4-(1-hydroxyethyl)-2-nitrobenzoate
CID 59164419
methyl 5-[[(2S)-1-hydroxybutan-2-yl]amino]-2-nitrobenzoate
CID 95587657
methyl 5-methoxy-4-(1-methoxyethoxy)-2-nitrobenzoate
CID 68655156
methyl 5-bromo-4-methyl-2-nitrobenzoate
CID 131297350
methyl 4-ethoxy-2-methyl-5-methylsulfonylbenzoate
CID 15521418
methyl 4-(1-fluoroethyl)-2-nitrobenzoate
CID 59164426
methyl 5-hydroxy-2-nitrobenzoate
CID 12922678

Frequently Asked Questions

What is the IUPAC name of methyl 5-methylsulfonyl-2-nitro-4-pentan-3-ylbenzoate?
The IUPAC name of methyl 5-methylsulfonyl-2-nitro-4-pentan-3-ylbenzoate (CID 54430572) is methyl 5-methylsulfonyl-2-nitro-4-pentan-3-ylbenzoate.
What is the SMILES notation for methyl 5-methylsulfonyl-2-nitro-4-pentan-3-ylbenzoate?
The canonical SMILES for methyl 5-methylsulfonyl-2-nitro-4-pentan-3-ylbenzoate is CCC(CC)c1cc([N+](=O)[O-])c(C(=O)OC)cc1S(C)(=O)=O.
What is the InChIKey of methyl 5-methylsulfonyl-2-nitro-4-pentan-3-ylbenzoate?
The InChIKey is WHECIFVOTHZNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6S/c1-5-9(6-2)10-7-12(15(17)18)11(14(16)21-3)8-13(10)22(4,19)20/h7-9H,5-6H2,1-4H3.
What are the key properties of methyl 5-methylsulfonyl-2-nitro-4-pentan-3-ylbenzoate?
methyl 5-methylsulfonyl-2-nitro-4-pentan-3-ylbenzoate has a molecular weight of 329.37 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methylsulfonyl-2-nitro-4-pentan-3-ylbenzoate is sourced from PubChem (CID 54430572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).