methyl 2-fluoro-5-methylsulfonyl-4-pentylbenzoate

C14H19FO4S — CID 18937039

IUPACmethyl 2-fluoro-5-methylsulfonyl-4-pentylbenzoate
SMILESCCCCCc1cc(F)c(C(=O)OC)cc1S(C)(=O)=O
InChIInChI=1S/C14H19FO4S/c1-4-5-6-7-10-8-12(15)11(14(16)19-2)9-13(10)20(3,17)18/h8-9H,4-7H2,1-3H3
InChIKeyKHLBAYHSSBDPEN-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.75
Rot. Bonds6

About methyl 2-fluoro-5-methylsulfonyl-4-pentylbenzoate

methyl 2-fluoro-5-methylsulfonyl-4-pentylbenzoate (PubChem CID 18937039) has the molecular formula C14H19FO4S and a molecular weight of 302.37 g/mol. Its IUPAC name is methyl 2-fluoro-5-methylsulfonyl-4-pentylbenzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-methylsulfonyl-4-pentylbenzoate
PubChem CID18937039
Molecular FormulaC14H19FO4S
Molecular Weight302.37 g/mol
Exact Mass302.10
IUPAC Namemethyl 2-fluoro-5-methylsulfonyl-4-pentylbenzoate
SMILESCCCCCc1cc(F)c(C(=O)OC)cc1S(C)(=O)=O
InChIInChI=1S/C14H19FO4S/c1-4-5-6-7-10-8-12(15)11(14(16)19-2)9-13(10)20(3,17)18/h8-9H,4-7H2,1-3H3
InChIKeyKHLBAYHSSBDPEN-UHFFFAOYSA-N
XLogP2.75
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-methylsulfonyl-4-pentylbenzoate?
The IUPAC name of methyl 2-fluoro-5-methylsulfonyl-4-pentylbenzoate (CID 18937039) is methyl 2-fluoro-5-methylsulfonyl-4-pentylbenzoate.
What is the SMILES notation for methyl 2-fluoro-5-methylsulfonyl-4-pentylbenzoate?
The canonical SMILES for methyl 2-fluoro-5-methylsulfonyl-4-pentylbenzoate is CCCCCc1cc(F)c(C(=O)OC)cc1S(C)(=O)=O.
What is the InChIKey of methyl 2-fluoro-5-methylsulfonyl-4-pentylbenzoate?
The InChIKey is KHLBAYHSSBDPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO4S/c1-4-5-6-7-10-8-12(15)11(14(16)19-2)9-13(10)20(3,17)18/h8-9H,4-7H2,1-3H3.
What are the key properties of methyl 2-fluoro-5-methylsulfonyl-4-pentylbenzoate?
methyl 2-fluoro-5-methylsulfonyl-4-pentylbenzoate has a molecular weight of 302.37 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-methylsulfonyl-4-pentylbenzoate is sourced from PubChem (CID 18937039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).