(2R,3R)-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonic acid

C8H11FN2O3S — CID 122701491

IUPAC(2R,3R)-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonic acid
SMILESC[C@H](c1ncc(F)cn1)[C@@H](C)S(=O)(=O)O
InChIInChI=1S/C8H11FN2O3S/c1-5(6(2)15(12,13)14)8-10-3-7(9)4-11-8/h3-6H,1-2H3,(H,12,13,14)/t5-,6+/m0/s1
InChIKeyONNCNDHHBKOSPN-NTSWFWBYSA-N
MW234.25 g/mol
LogP1.00
Rot. Bonds3

About (2R,3R)-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonic acid

(2R,3R)-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonic acid (PubChem CID 122701491) has the molecular formula C8H11FN2O3S and a molecular weight of 234.25 g/mol. Its IUPAC name is (2R,3R)-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonic acid.

Molecular Properties

Compound Name(2R,3R)-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonic acid
PubChem CID122701491
Molecular FormulaC8H11FN2O3S
Molecular Weight234.25 g/mol
Exact Mass234.05
IUPAC Name(2R,3R)-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonic acid
SMILESC[C@H](c1ncc(F)cn1)[C@@H](C)S(=O)(=O)O
InChIInChI=1S/C8H11FN2O3S/c1-5(6(2)15(12,13)14)8-10-3-7(9)4-11-8/h3-6H,1-2H3,(H,12,13,14)/t5-,6+/m0/s1
InChIKeyONNCNDHHBKOSPN-NTSWFWBYSA-N
XLogP1.00
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2R,3R)-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonic acid?
The IUPAC name of (2R,3R)-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonic acid (CID 122701491) is (2R,3R)-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonic acid.
What is the SMILES notation for (2R,3R)-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonic acid?
The canonical SMILES for (2R,3R)-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonic acid is C[C@H](c1ncc(F)cn1)[C@@H](C)S(=O)(=O)O.
What is the InChIKey of (2R,3R)-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonic acid?
The InChIKey is ONNCNDHHBKOSPN-NTSWFWBYSA-N. The full InChI is InChI=1S/C8H11FN2O3S/c1-5(6(2)15(12,13)14)8-10-3-7(9)4-11-8/h3-6H,1-2H3,(H,12,13,14)/t5-,6+/m0/s1.
What are the key properties of (2R,3R)-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonic acid?
(2R,3R)-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonic acid has a molecular weight of 234.25 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonic acid is sourced from PubChem (CID 122701491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).