methyl 3-(4-fluorophenyl)sulfonyloctanoate

C15H21FO4S — CID 138630561

IUPACmethyl 3-(4-fluorophenyl)sulfonyloctanoate
SMILESCCCCCC(CC(=O)OC)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H21FO4S/c1-3-4-5-6-14(11-15(17)20-2)21(18,19)13-9-7-12(16)8-10-13/h7-10,14H,3-6,11H2,1-2H3
InChIKeyGVGMSBKYIKQKPW-UHFFFAOYSA-N
MW316.39 g/mol
LogP3.11
Rot. Bonds8

About methyl 3-(4-fluorophenyl)sulfonyloctanoate

methyl 3-(4-fluorophenyl)sulfonyloctanoate (PubChem CID 138630561) has the molecular formula C15H21FO4S and a molecular weight of 316.39 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)sulfonyloctanoate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)sulfonyloctanoate
PubChem CID138630561
Molecular FormulaC15H21FO4S
Molecular Weight316.39 g/mol
Exact Mass316.11
IUPAC Namemethyl 3-(4-fluorophenyl)sulfonyloctanoate
SMILESCCCCCC(CC(=O)OC)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H21FO4S/c1-3-4-5-6-14(11-15(17)20-2)21(18,19)13-9-7-12(16)8-10-13/h7-10,14H,3-6,11H2,1-2H3
InChIKeyGVGMSBKYIKQKPW-UHFFFAOYSA-N
XLogP3.11
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 53.11
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 3-(4-fluorophenyl)sulfonyloctanoate?
The IUPAC name of methyl 3-(4-fluorophenyl)sulfonyloctanoate (CID 138630561) is methyl 3-(4-fluorophenyl)sulfonyloctanoate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)sulfonyloctanoate?
The canonical SMILES for methyl 3-(4-fluorophenyl)sulfonyloctanoate is CCCCCC(CC(=O)OC)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 3-(4-fluorophenyl)sulfonyloctanoate?
The InChIKey is GVGMSBKYIKQKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO4S/c1-3-4-5-6-14(11-15(17)20-2)21(18,19)13-9-7-12(16)8-10-13/h7-10,14H,3-6,11H2,1-2H3.
What are the key properties of methyl 3-(4-fluorophenyl)sulfonyloctanoate?
methyl 3-(4-fluorophenyl)sulfonyloctanoate has a molecular weight of 316.39 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)sulfonyloctanoate is sourced from PubChem (CID 138630561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).