ethane;3-(5-fluoropyrimidin-2-yl)butane-2-sulfonic acid

C10H17FN2O3S — CID 142359161

IUPACethane;3-(5-fluoropyrimidin-2-yl)butane-2-sulfonic acid
SMILESCC.CC(c1ncc(F)cn1)C(C)S(=O)(=O)O
InChIInChI=1S/C8H11FN2O3S.C2H6/c1-5(6(2)15(12,13)14)8-10-3-7(9)4-11-8;1-2/h3-6H,1-2H3,(H,12,13,14);1-2H3
InChIKeyICFNUSRYFMLVBP-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.02
Rot. Bonds3

About ethane;3-(5-fluoropyrimidin-2-yl)butane-2-sulfonic acid

ethane;3-(5-fluoropyrimidin-2-yl)butane-2-sulfonic acid (PubChem CID 142359161) has the molecular formula C10H17FN2O3S and a molecular weight of 264.32 g/mol. Its IUPAC name is ethane;3-(5-fluoropyrimidin-2-yl)butane-2-sulfonic acid.

Molecular Properties

Compound Nameethane;3-(5-fluoropyrimidin-2-yl)butane-2-sulfonic acid
PubChem CID142359161
Molecular FormulaC10H17FN2O3S
Molecular Weight264.32 g/mol
Exact Mass264.09
IUPAC Nameethane;3-(5-fluoropyrimidin-2-yl)butane-2-sulfonic acid
SMILESCC.CC(c1ncc(F)cn1)C(C)S(=O)(=O)O
InChIInChI=1S/C8H11FN2O3S.C2H6/c1-5(6(2)15(12,13)14)8-10-3-7(9)4-11-8;1-2/h3-6H,1-2H3,(H,12,13,14);1-2H3
InChIKeyICFNUSRYFMLVBP-UHFFFAOYSA-N
XLogP2.02
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.02
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 ethane;3-(5-fluoropyrimidin-2-yl)butane-2-sulfonic acid?
The IUPAC name of ethane;3-(5-fluoropyrimidin-2-yl)butane-2-sulfonic acid (CID 142359161) is ethane;3-(5-fluoropyrimidin-2-yl)butane-2-sulfonic acid.
What is the SMILES notation for ethane;3-(5-fluoropyrimidin-2-yl)butane-2-sulfonic acid?
The canonical SMILES for ethane;3-(5-fluoropyrimidin-2-yl)butane-2-sulfonic acid is CC.CC(c1ncc(F)cn1)C(C)S(=O)(=O)O.
What is the InChIKey of ethane;3-(5-fluoropyrimidin-2-yl)butane-2-sulfonic acid?
The InChIKey is ICFNUSRYFMLVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FN2O3S.C2H6/c1-5(6(2)15(12,13)14)8-10-3-7(9)4-11-8;1-2/h3-6H,1-2H3,(H,12,13,14);1-2H3.
What are the key properties of ethane;3-(5-fluoropyrimidin-2-yl)butane-2-sulfonic acid?
ethane;3-(5-fluoropyrimidin-2-yl)butane-2-sulfonic acid has a molecular weight of 264.32 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(5-fluoropyrimidin-2-yl)butane-2-sulfonic acid is sourced from PubChem (CID 142359161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).