4-methylpentyl 4-fluoro-3-methyl-5-sulfamoylbenzoate

C14H20FNO4S — CID 65379865

IUPAC4-methylpentyl 4-fluoro-3-methyl-5-sulfamoylbenzoate
SMILESCc1cc(C(=O)OCCCC(C)C)cc(S(N)(=O)=O)c1F
InChIInChI=1S/C14H20FNO4S/c1-9(2)5-4-6-20-14(17)11-7-10(3)13(15)12(8-11)21(16,18)19/h7-9H,4-6H2,1-3H3,(H2,16,18,19)
InChIKeyQLUQIIJMSVGVEG-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.37
Rot. Bonds6

About 4-methylpentyl 4-fluoro-3-methyl-5-sulfamoylbenzoate

4-methylpentyl 4-fluoro-3-methyl-5-sulfamoylbenzoate (PubChem CID 65379865) has the molecular formula C14H20FNO4S and a molecular weight of 317.38 g/mol. Its IUPAC name is 4-methylpentyl 4-fluoro-3-methyl-5-sulfamoylbenzoate.

Molecular Properties

Compound Name4-methylpentyl 4-fluoro-3-methyl-5-sulfamoylbenzoate
PubChem CID65379865
Molecular FormulaC14H20FNO4S
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC Name4-methylpentyl 4-fluoro-3-methyl-5-sulfamoylbenzoate
SMILESCc1cc(C(=O)OCCCC(C)C)cc(S(N)(=O)=O)c1F
InChIInChI=1S/C14H20FNO4S/c1-9(2)5-4-6-20-14(17)11-7-10(3)13(15)12(8-11)21(16,18)19/h7-9H,4-6H2,1-3H3,(H2,16,18,19)
InChIKeyQLUQIIJMSVGVEG-UHFFFAOYSA-N
XLogP2.37
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methylpentyl 3-fluoro-4-methyl-5-sulfamoylbenzoate
CID 65381677
2-propan-2-yloxyethyl 4-fluoro-3-methyl-5-sulfamoylbenzoate
CID 65382691
4-methylpentyl 3-methyl-5-sulfamoylbenzoate
CID 65380672
3-methylbutyl 4-bromo-3-fluoro-5-sulfamoylbenzoate
CID 65380255
4-methylpentyl 4-fluorobenzoate
CID 579315
N-butan-2-yl-4-fluoro-3-methyl-5-sulfamoylbenzamide
CID 65374785
4-methylpentyl 2,6-dichloro-3-sulfamoylbenzoate
CID 65381474
4-methylpentyl 3-chloro-5-chlorosulfonylbenzoate
CID 65373927
4-methylpentyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
CID 65373345
2-methylpropyl 4-fluoro-3-nitro-5-sulfamoylbenzoate
CID 65382478
4-methylpentyl 2-chloro-3-fluoro-5-sulfamoylbenzoate
CID 81454421
4-methylpentyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate
CID 65376051

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 4-fluoro-3-methyl-5-sulfamoylbenzoate?
The IUPAC name of 4-methylpentyl 4-fluoro-3-methyl-5-sulfamoylbenzoate (CID 65379865) is 4-methylpentyl 4-fluoro-3-methyl-5-sulfamoylbenzoate.
What is the SMILES notation for 4-methylpentyl 4-fluoro-3-methyl-5-sulfamoylbenzoate?
The canonical SMILES for 4-methylpentyl 4-fluoro-3-methyl-5-sulfamoylbenzoate is Cc1cc(C(=O)OCCCC(C)C)cc(S(N)(=O)=O)c1F.
What is the InChIKey of 4-methylpentyl 4-fluoro-3-methyl-5-sulfamoylbenzoate?
The InChIKey is QLUQIIJMSVGVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO4S/c1-9(2)5-4-6-20-14(17)11-7-10(3)13(15)12(8-11)21(16,18)19/h7-9H,4-6H2,1-3H3,(H2,16,18,19).
What are the key properties of 4-methylpentyl 4-fluoro-3-methyl-5-sulfamoylbenzoate?
4-methylpentyl 4-fluoro-3-methyl-5-sulfamoylbenzoate has a molecular weight of 317.38 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 4-fluoro-3-methyl-5-sulfamoylbenzoate is sourced from PubChem (CID 65379865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).