1-[4-carbamoyl-3-fluoro-2-(hydroxymethyl)phenyl]propane-1-sulfonic acid

C11H14FNO5S — CID 87378119

IUPAC1-[4-carbamoyl-3-fluoro-2-(hydroxymethyl)phenyl]propane-1-sulfonic acid
SMILESCCC(c1ccc(C(N)=O)c(F)c1CO)S(=O)(=O)O
InChIInChI=1S/C11H14FNO5S/c1-2-9(19(16,17)18)6-3-4-7(11(13)15)10(12)8(6)5-14/h3-4,9,14H,2,5H2,1H3,(H2,13,15)(H,16,17,18)
InChIKeyRIKJCWPZLXRPBE-UHFFFAOYSA-N
MW291.30 g/mol
LogP0.76
Rot. Bonds5

About 1-[4-carbamoyl-3-fluoro-2-(hydroxymethyl)phenyl]propane-1-sulfonic acid

1-[4-carbamoyl-3-fluoro-2-(hydroxymethyl)phenyl]propane-1-sulfonic acid (PubChem CID 87378119) has the molecular formula C11H14FNO5S and a molecular weight of 291.30 g/mol. Its IUPAC name is 1-[4-carbamoyl-3-fluoro-2-(hydroxymethyl)phenyl]propane-1-sulfonic acid.

Molecular Properties

Compound Name1-[4-carbamoyl-3-fluoro-2-(hydroxymethyl)phenyl]propane-1-sulfonic acid
PubChem CID87378119
Molecular FormulaC11H14FNO5S
Molecular Weight291.30 g/mol
Exact Mass291.06
IUPAC Name1-[4-carbamoyl-3-fluoro-2-(hydroxymethyl)phenyl]propane-1-sulfonic acid
SMILESCCC(c1ccc(C(N)=O)c(F)c1CO)S(=O)(=O)O
InChIInChI=1S/C11H14FNO5S/c1-2-9(19(16,17)18)6-3-4-7(11(13)15)10(12)8(6)5-14/h3-4,9,14H,2,5H2,1H3,(H2,13,15)(H,16,17,18)
InChIKeyRIKJCWPZLXRPBE-UHFFFAOYSA-N
XLogP0.76
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.76
H-Bond Donors ≤ 53
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 1-[4-carbamoyl-3-fluoro-2-(hydroxymethyl)phenyl]propane-1-sulfonic acid?
The IUPAC name of 1-[4-carbamoyl-3-fluoro-2-(hydroxymethyl)phenyl]propane-1-sulfonic acid (CID 87378119) is 1-[4-carbamoyl-3-fluoro-2-(hydroxymethyl)phenyl]propane-1-sulfonic acid.
What is the SMILES notation for 1-[4-carbamoyl-3-fluoro-2-(hydroxymethyl)phenyl]propane-1-sulfonic acid?
The canonical SMILES for 1-[4-carbamoyl-3-fluoro-2-(hydroxymethyl)phenyl]propane-1-sulfonic acid is CCC(c1ccc(C(N)=O)c(F)c1CO)S(=O)(=O)O.
What is the InChIKey of 1-[4-carbamoyl-3-fluoro-2-(hydroxymethyl)phenyl]propane-1-sulfonic acid?
The InChIKey is RIKJCWPZLXRPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO5S/c1-2-9(19(16,17)18)6-3-4-7(11(13)15)10(12)8(6)5-14/h3-4,9,14H,2,5H2,1H3,(H2,13,15)(H,16,17,18).
What are the key properties of 1-[4-carbamoyl-3-fluoro-2-(hydroxymethyl)phenyl]propane-1-sulfonic acid?
1-[4-carbamoyl-3-fluoro-2-(hydroxymethyl)phenyl]propane-1-sulfonic acid has a molecular weight of 291.30 g/mol, XLogP of 0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-carbamoyl-3-fluoro-2-(hydroxymethyl)phenyl]propane-1-sulfonic acid is sourced from PubChem (CID 87378119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).