2-(3-fluorophenyl)sulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid

C15H17FO3S — CID 66072654

IUPAC2-(3-fluorophenyl)sulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid
SMILESO=C(O)C1(Sc2cccc(F)c2)CC2(CCOCC2)C1
InChIInChI=1S/C15H17FO3S/c16-11-2-1-3-12(8-11)20-15(13(17)18)9-14(10-15)4-6-19-7-5-14/h1-3,8H,4-7,9-10H2,(H,17,18)
InChIKeyUPKAIBCMMIZSCN-UHFFFAOYSA-N
MW296.36 g/mol
LogP3.33
Rot. Bonds3

About 2-(3-fluorophenyl)sulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid

2-(3-fluorophenyl)sulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid (PubChem CID 66072654) has the molecular formula C15H17FO3S and a molecular weight of 296.36 g/mol. Its IUPAC name is 2-(3-fluorophenyl)sulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid.

Molecular Properties

Compound Name2-(3-fluorophenyl)sulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid
PubChem CID66072654
Molecular FormulaC15H17FO3S
Molecular Weight296.36 g/mol
Exact Mass296.09
IUPAC Name2-(3-fluorophenyl)sulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid
SMILESO=C(O)C1(Sc2cccc(F)c2)CC2(CCOCC2)C1
InChIInChI=1S/C15H17FO3S/c16-11-2-1-3-12(8-11)20-15(13(17)18)9-14(10-15)4-6-19-7-5-14/h1-3,8H,4-7,9-10H2,(H,17,18)
InChIKeyUPKAIBCMMIZSCN-UHFFFAOYSA-N
XLogP3.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-Fluorophenyl)sulfanyloxane-4-carboxylic acid
CID 61342542
1-(4-Fluorophenyl)sulfanylcyclopentane-1-carboxylic acid
CID 61343846
4-(4-Fluorophenyl)sulfanyloxane-4-carboxylic acid
CID 61344023
1-(2-Fluorophenyl)sulfanylcyclopentane-1-carboxylic acid
CID 61345102
3,3-Diethyl-1-(4-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid
CID 65003965
3,3-Diethyl-1-(2-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid
CID 65004018
3-Tert-butyl-1-(4-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid
CID 65014323
3-Tert-butyl-1-(2-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid
CID 65014374
1-(3-Fluorophenyl)sulfanyl-3-propan-2-ylcyclobutane-1-carboxylic acid
CID 66070177
2-(4-Fluorophenyl)sulfanylspiro[3.3]heptane-2-carboxylic acid
CID 66070324
3-Ethyl-1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid
CID 66070325
1-(4-Fluorophenyl)sulfanyl-3,3-dimethylcyclobutane-1-carboxylic acid
CID 66070327

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)sulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid?
The IUPAC name of 2-(3-fluorophenyl)sulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid (CID 66072654) is 2-(3-fluorophenyl)sulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid.
What is the SMILES notation for 2-(3-fluorophenyl)sulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid?
The canonical SMILES for 2-(3-fluorophenyl)sulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid is O=C(O)C1(Sc2cccc(F)c2)CC2(CCOCC2)C1.
What is the InChIKey of 2-(3-fluorophenyl)sulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid?
The InChIKey is UPKAIBCMMIZSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO3S/c16-11-2-1-3-12(8-11)20-15(13(17)18)9-14(10-15)4-6-19-7-5-14/h1-3,8H,4-7,9-10H2,(H,17,18).
What are the key properties of 2-(3-fluorophenyl)sulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid?
2-(3-fluorophenyl)sulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid has a molecular weight of 296.36 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)sulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid is sourced from PubChem (CID 66072654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).