methyl 4-butyl-3-methylsulfonyl-2-nitrobenzoate

C13H17NO6S — CID 18937176

IUPACmethyl 4-butyl-3-methylsulfonyl-2-nitrobenzoate
SMILESCCCCc1ccc(C(=O)OC)c([N+](=O)[O-])c1S(C)(=O)=O
InChIInChI=1S/C13H17NO6S/c1-4-5-6-9-7-8-10(13(15)20-2)11(14(16)17)12(9)21(3,18)19/h7-8H,4-6H2,1-3H3
InChIKeyDUOSTUIDENIOOH-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.13
Rot. Bonds6

About methyl 4-butyl-3-methylsulfonyl-2-nitrobenzoate

methyl 4-butyl-3-methylsulfonyl-2-nitrobenzoate (PubChem CID 18937176) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is methyl 4-butyl-3-methylsulfonyl-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-butyl-3-methylsulfonyl-2-nitrobenzoate
PubChem CID18937176
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Namemethyl 4-butyl-3-methylsulfonyl-2-nitrobenzoate
SMILESCCCCc1ccc(C(=O)OC)c([N+](=O)[O-])c1S(C)(=O)=O
InChIInChI=1S/C13H17NO6S/c1-4-5-6-9-7-8-10(13(15)20-2)11(14(16)17)12(9)21(3,18)19/h7-8H,4-6H2,1-3H3
InChIKeyDUOSTUIDENIOOH-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-hexyl-3-methylsulfonyl-2-propylbenzoate
CID 18937093
methyl 4-butyl-5-methylsulfonyl-2-nitrobenzoate
CID 18937370
methyl 2-bromo-3-methylsulfonyl-4-propylbenzoate
CID 18937222
4-methoxycarbonyl-2-methyl-3-nitrobenzoic acid
CID 67856301
methyl 4-butyl-2-chloro-5-methylsulfonylbenzoate
CID 18937016
3-butyl-2-nitrobenzoic acid
CID 68623625
methyl 4-hydroxy-2-methyl-3-nitrobenzoate
CID 141461433
methyl 3,4-difluoro-2-nitrobenzoate
CID 134648338
methyl 3,4-dibromo-2-nitrobenzoate
CID 171022557
4-(3-butyl-2-nitrophenyl)butanoic acid
CID 69132504
methyl 2-ethyl-5-methylsulfonyl-4-pentylbenzoate
CID 18937189
methyl 2-ethyl-5-nitrobenzoate
CID 54220219

Frequently Asked Questions

What is the IUPAC name of methyl 4-butyl-3-methylsulfonyl-2-nitrobenzoate?
The IUPAC name of methyl 4-butyl-3-methylsulfonyl-2-nitrobenzoate (CID 18937176) is methyl 4-butyl-3-methylsulfonyl-2-nitrobenzoate.
What is the SMILES notation for methyl 4-butyl-3-methylsulfonyl-2-nitrobenzoate?
The canonical SMILES for methyl 4-butyl-3-methylsulfonyl-2-nitrobenzoate is CCCCc1ccc(C(=O)OC)c([N+](=O)[O-])c1S(C)(=O)=O.
What is the InChIKey of methyl 4-butyl-3-methylsulfonyl-2-nitrobenzoate?
The InChIKey is DUOSTUIDENIOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-4-5-6-9-7-8-10(13(15)20-2)11(14(16)17)12(9)21(3,18)19/h7-8H,4-6H2,1-3H3.
What are the key properties of methyl 4-butyl-3-methylsulfonyl-2-nitrobenzoate?
methyl 4-butyl-3-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-3-methylsulfonyl-2-nitrobenzoate is sourced from PubChem (CID 18937176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).