3-methoxypropyl 2-fluoro-5-sulfanylbenzoate

C11H13FO3S — CID 107018250

IUPAC3-methoxypropyl 2-fluoro-5-sulfanylbenzoate
SMILESCOCCCOC(=O)c1cc(S)ccc1F
InChIInChI=1S/C11H13FO3S/c1-14-5-2-6-15-11(13)9-7-8(16)3-4-10(9)12/h3-4,7,16H,2,5-6H2,1H3
InChIKeyJRRBLFLWBGHFMM-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.31
Rot. Bonds5

About 3-methoxypropyl 2-fluoro-5-sulfanylbenzoate

3-methoxypropyl 2-fluoro-5-sulfanylbenzoate (PubChem CID 107018250) has the molecular formula C11H13FO3S and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-methoxypropyl 2-fluoro-5-sulfanylbenzoate.

Molecular Properties

Compound Name3-methoxypropyl 2-fluoro-5-sulfanylbenzoate
PubChem CID107018250
Molecular FormulaC11H13FO3S
Molecular Weight244.29 g/mol
Exact Mass244.06
IUPAC Name3-methoxypropyl 2-fluoro-5-sulfanylbenzoate
SMILESCOCCCOC(=O)c1cc(S)ccc1F
InChIInChI=1S/C11H13FO3S/c1-14-5-2-6-15-11(13)9-7-8(16)3-4-10(9)12/h3-4,7,16H,2,5-6H2,1H3
InChIKeyJRRBLFLWBGHFMM-UHFFFAOYSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxyethoxy)ethyl 2-fluoro-5-sulfanylbenzoate
CID 107019067
3-methoxypropyl 2-fluorobenzoate
CID 63297243
3-methoxypropyl 4-sulfanylbenzoate
CID 107018239
2-(2-methoxyethoxy)ethyl 5-chloro-2-fluorobenzoate
CID 112689579
4-methoxybutyl 5-amino-2,4-difluorobenzoate
CID 113437092
4-fluoro-3-(3-methoxypropoxy)benzenethiol
CID 155339686
5-(2,5-difluorobenzoyl)oxypentyl 2,5-difluorobenzoate
CID 91716914
(3-methoxyphenyl)methyl 2-fluoro-5-sulfanylbenzoate
CID 107018266
tert-butyl 2-fluoro-5-sulfanylbenzoate
CID 107018184
3-methoxypropyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815800
bis(4-methoxybutyl) benzene-1,2-dicarboxylate
CID 57031547
pentyl 2-chloro-5-sulfanylbenzoate
CID 107018636

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl 2-fluoro-5-sulfanylbenzoate?
The IUPAC name of 3-methoxypropyl 2-fluoro-5-sulfanylbenzoate (CID 107018250) is 3-methoxypropyl 2-fluoro-5-sulfanylbenzoate.
What is the SMILES notation for 3-methoxypropyl 2-fluoro-5-sulfanylbenzoate?
The canonical SMILES for 3-methoxypropyl 2-fluoro-5-sulfanylbenzoate is COCCCOC(=O)c1cc(S)ccc1F.
What is the InChIKey of 3-methoxypropyl 2-fluoro-5-sulfanylbenzoate?
The InChIKey is JRRBLFLWBGHFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO3S/c1-14-5-2-6-15-11(13)9-7-8(16)3-4-10(9)12/h3-4,7,16H,2,5-6H2,1H3.
What are the key properties of 3-methoxypropyl 2-fluoro-5-sulfanylbenzoate?
3-methoxypropyl 2-fluoro-5-sulfanylbenzoate has a molecular weight of 244.29 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl 2-fluoro-5-sulfanylbenzoate is sourced from PubChem (CID 107018250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).