2-fluoro-1-hydroxy-1-(2-hydroxycyclohexyl)oxypropane-2-sulfonic acid

C9H17FO6S — CID 158158313

IUPAC2-fluoro-1-hydroxy-1-(2-hydroxycyclohexyl)oxypropane-2-sulfonic acid
SMILESCC(F)(C(O)OC1CCCCC1O)S(=O)(=O)O
InChIInChI=1S/C9H17FO6S/c1-9(10,17(13,14)15)8(12)16-7-5-3-2-4-6(7)11/h6-8,11-12H,2-5H2,1H3,(H,13,14,15)
InChIKeyFVYRSDXVIJGDHX-UHFFFAOYSA-N
MW272.29 g/mol
LogP0.20
Rot. Bonds4

About 2-fluoro-1-hydroxy-1-(2-hydroxycyclohexyl)oxypropane-2-sulfonic acid

2-fluoro-1-hydroxy-1-(2-hydroxycyclohexyl)oxypropane-2-sulfonic acid (PubChem CID 158158313) has the molecular formula C9H17FO6S and a molecular weight of 272.29 g/mol. Its IUPAC name is 2-fluoro-1-hydroxy-1-(2-hydroxycyclohexyl)oxypropane-2-sulfonic acid.

Molecular Properties

Compound Name2-fluoro-1-hydroxy-1-(2-hydroxycyclohexyl)oxypropane-2-sulfonic acid
PubChem CID158158313
Molecular FormulaC9H17FO6S
Molecular Weight272.29 g/mol
Exact Mass272.07
IUPAC Name2-fluoro-1-hydroxy-1-(2-hydroxycyclohexyl)oxypropane-2-sulfonic acid
SMILESCC(F)(C(O)OC1CCCCC1O)S(=O)(=O)O
InChIInChI=1S/C9H17FO6S/c1-9(10,17(13,14)15)8(12)16-7-5-3-2-4-6(7)11/h6-8,11-12H,2-5H2,1H3,(H,13,14,15)
InChIKeyFVYRSDXVIJGDHX-UHFFFAOYSA-N
XLogP0.20
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-hydroxy-1-(2-hydroxycyclohexyl)oxypropane-2-sulfonic acid?
The IUPAC name of 2-fluoro-1-hydroxy-1-(2-hydroxycyclohexyl)oxypropane-2-sulfonic acid (CID 158158313) is 2-fluoro-1-hydroxy-1-(2-hydroxycyclohexyl)oxypropane-2-sulfonic acid.
What is the SMILES notation for 2-fluoro-1-hydroxy-1-(2-hydroxycyclohexyl)oxypropane-2-sulfonic acid?
The canonical SMILES for 2-fluoro-1-hydroxy-1-(2-hydroxycyclohexyl)oxypropane-2-sulfonic acid is CC(F)(C(O)OC1CCCCC1O)S(=O)(=O)O.
What is the InChIKey of 2-fluoro-1-hydroxy-1-(2-hydroxycyclohexyl)oxypropane-2-sulfonic acid?
The InChIKey is FVYRSDXVIJGDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO6S/c1-9(10,17(13,14)15)8(12)16-7-5-3-2-4-6(7)11/h6-8,11-12H,2-5H2,1H3,(H,13,14,15).
What are the key properties of 2-fluoro-1-hydroxy-1-(2-hydroxycyclohexyl)oxypropane-2-sulfonic acid?
2-fluoro-1-hydroxy-1-(2-hydroxycyclohexyl)oxypropane-2-sulfonic acid has a molecular weight of 272.29 g/mol, XLogP of 0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-hydroxy-1-(2-hydroxycyclohexyl)oxypropane-2-sulfonic acid is sourced from PubChem (CID 158158313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).