2-fluoro-4-[3-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)propanoyloxy]butane-1-sulfonic acid

C16H27FO6S — CID 166885295

IUPAC2-fluoro-4-[3-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)propanoyloxy]butane-1-sulfonic acid
SMILESO=C(CCC1CC2CCCC(O)(C2)C1)OCCC(F)CS(=O)(=O)O
InChIInChI=1S/C16H27FO6S/c17-14(11-24(20,21)22)5-7-23-15(18)4-3-13-8-12-2-1-6-16(19,9-12)10-13/h12-14,19H,1-11H2,(H,20,21,22)
InChIKeyYKBYLIRPXSWUOC-UHFFFAOYSA-N
MW366.45 g/mol
LogP2.26
Rot. Bonds8

About 2-fluoro-4-[3-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)propanoyloxy]butane-1-sulfonic acid

2-fluoro-4-[3-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)propanoyloxy]butane-1-sulfonic acid (PubChem CID 166885295) has the molecular formula C16H27FO6S and a molecular weight of 366.45 g/mol. Its IUPAC name is 2-fluoro-4-[3-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)propanoyloxy]butane-1-sulfonic acid.

Molecular Properties

Compound Name2-fluoro-4-[3-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)propanoyloxy]butane-1-sulfonic acid
PubChem CID166885295
Molecular FormulaC16H27FO6S
Molecular Weight366.45 g/mol
Exact Mass366.15
IUPAC Name2-fluoro-4-[3-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)propanoyloxy]butane-1-sulfonic acid
SMILESO=C(CCC1CC2CCCC(O)(C2)C1)OCCC(F)CS(=O)(=O)O
InChIInChI=1S/C16H27FO6S/c17-14(11-24(20,21)22)5-7-23-15(18)4-3-13-8-12-2-1-6-16(19,9-12)10-13/h12-14,19H,1-11H2,(H,20,21,22)
InChIKeyYKBYLIRPXSWUOC-UHFFFAOYSA-N
XLogP2.26
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)propanoyloxy]butane-1-sulfonic acid?
The IUPAC name of 2-fluoro-4-[3-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)propanoyloxy]butane-1-sulfonic acid (CID 166885295) is 2-fluoro-4-[3-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)propanoyloxy]butane-1-sulfonic acid.
What is the SMILES notation for 2-fluoro-4-[3-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)propanoyloxy]butane-1-sulfonic acid?
The canonical SMILES for 2-fluoro-4-[3-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)propanoyloxy]butane-1-sulfonic acid is O=C(CCC1CC2CCCC(O)(C2)C1)OCCC(F)CS(=O)(=O)O.
What is the InChIKey of 2-fluoro-4-[3-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)propanoyloxy]butane-1-sulfonic acid?
The InChIKey is YKBYLIRPXSWUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FO6S/c17-14(11-24(20,21)22)5-7-23-15(18)4-3-13-8-12-2-1-6-16(19,9-12)10-13/h12-14,19H,1-11H2,(H,20,21,22).
What are the key properties of 2-fluoro-4-[3-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)propanoyloxy]butane-1-sulfonic acid?
2-fluoro-4-[3-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)propanoyloxy]butane-1-sulfonic acid has a molecular weight of 366.45 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)propanoyloxy]butane-1-sulfonic acid is sourced from PubChem (CID 166885295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).