oxolan-2-ylmethyl 2-fluoro-5-sulfanylbenzoate

C12H13FO3S — CID 107018460

IUPACoxolan-2-ylmethyl 2-fluoro-5-sulfanylbenzoate
SMILESO=C(OCC1CCCO1)c1cc(S)ccc1F
InChIInChI=1S/C12H13FO3S/c13-11-4-3-9(17)6-10(11)12(14)16-7-8-2-1-5-15-8/h3-4,6,8,17H,1-2,5,7H2
InChIKeyDQEAULXXLNRIMI-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.45
Rot. Bonds3

About oxolan-2-ylmethyl 2-fluoro-5-sulfanylbenzoate

oxolan-2-ylmethyl 2-fluoro-5-sulfanylbenzoate (PubChem CID 107018460) has the molecular formula C12H13FO3S and a molecular weight of 256.30 g/mol. Its IUPAC name is oxolan-2-ylmethyl 2-fluoro-5-sulfanylbenzoate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 2-fluoro-5-sulfanylbenzoate
PubChem CID107018460
Molecular FormulaC12H13FO3S
Molecular Weight256.30 g/mol
Exact Mass256.06
IUPAC Nameoxolan-2-ylmethyl 2-fluoro-5-sulfanylbenzoate
SMILESO=C(OCC1CCCO1)c1cc(S)ccc1F
InChIInChI=1S/C12H13FO3S/c13-11-4-3-9(17)6-10(11)12(14)16-7-8-2-1-5-15-8/h3-4,6,8,17H,1-2,5,7H2
InChIKeyDQEAULXXLNRIMI-UHFFFAOYSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

oxolan-2-ylmethyl 5-acetamido-2-fluorobenzoate
CID 60568275
oxolan-2-ylmethyl 5-amino-2,4-difluorobenzoate
CID 61279294
oxan-2-ylmethyl 3-amino-4-fluorobenzoate
CID 61279862
oxolan-2-ylmethyl 3-acetamido-4-fluorobenzoate
CID 60568461
2-fluoro-N-methyl-N-(oxan-2-ylmethyl)-5-sulfanylbenzamide
CID 107024526
oxan-2-ylmethyl 3-fluoropyridine-4-carboxylate
CID 115645384
[4-[[(2R)-oxolan-2-yl]methoxycarbonyl]phenyl] 2-fluorobenzoate
CID 26256561
oxolan-2-ylmethyl 5-chloro-2-nitrobenzoate
CID 60643030
oxolan-2-ylmethyl 2-ethoxy-3-fluorobenzoate
CID 71988295
[(2R)-oxolan-2-yl]methyl 2-bromobenzoate
CID 2375210
oxolan-2-ylmethyl 2-fluoro-3-(trifluoromethyl)benzoate
CID 79884542
oxolan-2-ylmethyl 4-aminobenzoate
CID 21240891

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 2-fluoro-5-sulfanylbenzoate?
The IUPAC name of oxolan-2-ylmethyl 2-fluoro-5-sulfanylbenzoate (CID 107018460) is oxolan-2-ylmethyl 2-fluoro-5-sulfanylbenzoate.
What is the SMILES notation for oxolan-2-ylmethyl 2-fluoro-5-sulfanylbenzoate?
The canonical SMILES for oxolan-2-ylmethyl 2-fluoro-5-sulfanylbenzoate is O=C(OCC1CCCO1)c1cc(S)ccc1F.
What is the InChIKey of oxolan-2-ylmethyl 2-fluoro-5-sulfanylbenzoate?
The InChIKey is DQEAULXXLNRIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3S/c13-11-4-3-9(17)6-10(11)12(14)16-7-8-2-1-5-15-8/h3-4,6,8,17H,1-2,5,7H2.
What are the key properties of oxolan-2-ylmethyl 2-fluoro-5-sulfanylbenzoate?
oxolan-2-ylmethyl 2-fluoro-5-sulfanylbenzoate has a molecular weight of 256.30 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 2-fluoro-5-sulfanylbenzoate is sourced from PubChem (CID 107018460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).