(3-fluorophenyl) 5-(acetamidomethyl)thiophene-2-sulfonate

C13H12FNO4S2 — CID 60516726

IUPAC(3-fluorophenyl) 5-(acetamidomethyl)thiophene-2-sulfonate
SMILESCC(=O)NCc1ccc(S(=O)(=O)Oc2cccc(F)c2)s1
InChIInChI=1S/C13H12FNO4S2/c1-9(16)15-8-12-5-6-13(20-12)21(17,18)19-11-4-2-3-10(14)7-11/h2-7H,8H2,1H3,(H,15,16)
InChIKeyQOEOKRMWZHBIJR-UHFFFAOYSA-N
MW329.37 g/mol
LogP2.29
Rot. Bonds5

About (3-fluorophenyl) 5-(acetamidomethyl)thiophene-2-sulfonate

(3-fluorophenyl) 5-(acetamidomethyl)thiophene-2-sulfonate (PubChem CID 60516726) has the molecular formula C13H12FNO4S2 and a molecular weight of 329.37 g/mol. Its IUPAC name is (3-fluorophenyl) 5-(acetamidomethyl)thiophene-2-sulfonate.

Molecular Properties

Compound Name(3-fluorophenyl) 5-(acetamidomethyl)thiophene-2-sulfonate
PubChem CID60516726
Molecular FormulaC13H12FNO4S2
Molecular Weight329.37 g/mol
Exact Mass329.02
IUPAC Name(3-fluorophenyl) 5-(acetamidomethyl)thiophene-2-sulfonate
SMILESCC(=O)NCc1ccc(S(=O)(=O)Oc2cccc(F)c2)s1
InChIInChI=1S/C13H12FNO4S2/c1-9(16)15-8-12-5-6-13(20-12)21(17,18)19-11-4-2-3-10(14)7-11/h2-7H,8H2,1H3,(H,15,16)
InChIKeyQOEOKRMWZHBIJR-UHFFFAOYSA-N
XLogP2.29
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl) 5-(acetamidomethyl)thiophene-2-sulfonate?
The IUPAC name of (3-fluorophenyl) 5-(acetamidomethyl)thiophene-2-sulfonate (CID 60516726) is (3-fluorophenyl) 5-(acetamidomethyl)thiophene-2-sulfonate.
What is the SMILES notation for (3-fluorophenyl) 5-(acetamidomethyl)thiophene-2-sulfonate?
The canonical SMILES for (3-fluorophenyl) 5-(acetamidomethyl)thiophene-2-sulfonate is CC(=O)NCc1ccc(S(=O)(=O)Oc2cccc(F)c2)s1.
What is the InChIKey of (3-fluorophenyl) 5-(acetamidomethyl)thiophene-2-sulfonate?
The InChIKey is QOEOKRMWZHBIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO4S2/c1-9(16)15-8-12-5-6-13(20-12)21(17,18)19-11-4-2-3-10(14)7-11/h2-7H,8H2,1H3,(H,15,16).
What are the key properties of (3-fluorophenyl) 5-(acetamidomethyl)thiophene-2-sulfonate?
(3-fluorophenyl) 5-(acetamidomethyl)thiophene-2-sulfonate has a molecular weight of 329.37 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl) 5-(acetamidomethyl)thiophene-2-sulfonate is sourced from PubChem (CID 60516726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).