methyl 4-butyl-5-methylsulfonyl-2-nitrobenzoate

C13H17NO6S — CID 18937370

IUPACmethyl 4-butyl-5-methylsulfonyl-2-nitrobenzoate
SMILESCCCCc1cc([N+](=O)[O-])c(C(=O)OC)cc1S(C)(=O)=O
InChIInChI=1S/C13H17NO6S/c1-4-5-6-9-7-11(14(16)17)10(13(15)20-2)8-12(9)21(3,18)19/h7-8H,4-6H2,1-3H3
InChIKeyPUFUZYXMRGTROQ-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.13
Rot. Bonds6

About methyl 4-butyl-5-methylsulfonyl-2-nitrobenzoate

methyl 4-butyl-5-methylsulfonyl-2-nitrobenzoate (PubChem CID 18937370) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is methyl 4-butyl-5-methylsulfonyl-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-butyl-5-methylsulfonyl-2-nitrobenzoate
PubChem CID18937370
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Namemethyl 4-butyl-5-methylsulfonyl-2-nitrobenzoate
SMILESCCCCc1cc([N+](=O)[O-])c(C(=O)OC)cc1S(C)(=O)=O
InChIInChI=1S/C13H17NO6S/c1-4-5-6-9-7-11(14(16)17)10(13(15)20-2)8-12(9)21(3,18)19/h7-8H,4-6H2,1-3H3
InChIKeyPUFUZYXMRGTROQ-UHFFFAOYSA-N
XLogP2.13
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.13
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-2-chloro-5-methylsulfonylbenzoate
CID 18937016
methyl 2-ethyl-5-methylsulfonyl-4-pentylbenzoate
CID 18937189
methyl 5-methylsulfonyl-2-nitro-4-pentan-3-ylbenzoate
CID 54430572
methyl 2-fluoro-4-hexyl-5-methylsulfonylbenzoate
CID 18937159
methyl 4-butyl-3-methylsulfonyl-2-nitrobenzoate
CID 18937176
methyl 4-imidazol-1-yl-5-methylsulfonyl-2-nitrobenzoate
CID 18920150
methyl 5-methylsulfonyl-2-nitrobenzoate
CID 58967438
methyl 4-(aminomethyl)-5-fluoro-2-nitrobenzoate
CID 67678167
methyl 5-chloro-4-chlorosulfonyl-2-nitrobenzoate
CID 131511242
methyl 2-hydroxy-5-methylsulfonyl-3-nitrobenzoate
CID 23046767
methyl 4-butoxy-2-methyl-5-methylsulfonylbenzoate
CID 21463697
methyl 5-butoxy-2-fluoro-4-nitrobenzoate
CID 113442855

Frequently Asked Questions

What is the IUPAC name of methyl 4-butyl-5-methylsulfonyl-2-nitrobenzoate?
The IUPAC name of methyl 4-butyl-5-methylsulfonyl-2-nitrobenzoate (CID 18937370) is methyl 4-butyl-5-methylsulfonyl-2-nitrobenzoate.
What is the SMILES notation for methyl 4-butyl-5-methylsulfonyl-2-nitrobenzoate?
The canonical SMILES for methyl 4-butyl-5-methylsulfonyl-2-nitrobenzoate is CCCCc1cc([N+](=O)[O-])c(C(=O)OC)cc1S(C)(=O)=O.
What is the InChIKey of methyl 4-butyl-5-methylsulfonyl-2-nitrobenzoate?
The InChIKey is PUFUZYXMRGTROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-4-5-6-9-7-11(14(16)17)10(13(15)20-2)8-12(9)21(3,18)19/h7-8H,4-6H2,1-3H3.
What are the key properties of methyl 4-butyl-5-methylsulfonyl-2-nitrobenzoate?
methyl 4-butyl-5-methylsulfonyl-2-nitrobenzoate has a molecular weight of 315.35 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-butyl-5-methylsulfonyl-2-nitrobenzoate is sourced from PubChem (CID 18937370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).