1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonic acid

C8H11FN2O4S — CID 134541108

IUPAC1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonic acid
SMILESCOC(c1ncc(F)cn1)C(C)S(=O)(=O)O
InChIInChI=1S/C8H11FN2O4S/c1-5(16(12,13)14)7(15-2)8-10-3-6(9)4-11-8/h3-5,7H,1-2H3,(H,12,13,14)
InChIKeyLNNVUZRDRGRPTH-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.58
Rot. Bonds4

About 1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonic acid

1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonic acid (PubChem CID 134541108) has the molecular formula C8H11FN2O4S and a molecular weight of 250.25 g/mol. Its IUPAC name is 1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonic acid.

Molecular Properties

Compound Name1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonic acid
PubChem CID134541108
Molecular FormulaC8H11FN2O4S
Molecular Weight250.25 g/mol
Exact Mass250.04
IUPAC Name1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonic acid
SMILESCOC(c1ncc(F)cn1)C(C)S(=O)(=O)O
InChIInChI=1S/C8H11FN2O4S/c1-5(16(12,13)14)7(15-2)8-10-3-6(9)4-11-8/h3-5,7H,1-2H3,(H,12,13,14)
InChIKeyLNNVUZRDRGRPTH-UHFFFAOYSA-N
XLogP0.58
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.58
H-Bond Donors ≤ 51
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 1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonic acid?
The IUPAC name of 1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonic acid (CID 134541108) is 1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonic acid.
What is the SMILES notation for 1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonic acid?
The canonical SMILES for 1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonic acid is COC(c1ncc(F)cn1)C(C)S(=O)(=O)O.
What is the InChIKey of 1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonic acid?
The InChIKey is LNNVUZRDRGRPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FN2O4S/c1-5(16(12,13)14)7(15-2)8-10-3-6(9)4-11-8/h3-5,7H,1-2H3,(H,12,13,14).
What are the key properties of 1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonic acid?
1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonic acid has a molecular weight of 250.25 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonic acid is sourced from PubChem (CID 134541108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).