3-(4-fluorophenoxy)propyl 2-methoxy-5-sulfamoylbenzoate

C17H18FNO6S — CID 2532868

IUPAC3-(4-fluorophenoxy)propyl 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)OCCCOc1ccc(F)cc1
InChIInChI=1S/C17H18FNO6S/c1-23-16-8-7-14(26(19,21)22)11-15(16)17(20)25-10-2-9-24-13-5-3-12(18)4-6-13/h3-8,11H,2,9-10H2,1H3,(H2,19,21,22)
InChIKeyLMFWYQNEVDBOLN-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.11
Rot. Bonds8

About 3-(4-fluorophenoxy)propyl 2-methoxy-5-sulfamoylbenzoate

3-(4-fluorophenoxy)propyl 2-methoxy-5-sulfamoylbenzoate (PubChem CID 2532868) has the molecular formula C17H18FNO6S and a molecular weight of 383.40 g/mol. Its IUPAC name is 3-(4-fluorophenoxy)propyl 2-methoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Name3-(4-fluorophenoxy)propyl 2-methoxy-5-sulfamoylbenzoate
PubChem CID2532868
Molecular FormulaC17H18FNO6S
Molecular Weight383.40 g/mol
Exact Mass383.08
IUPAC Name3-(4-fluorophenoxy)propyl 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)OCCCOc1ccc(F)cc1
InChIInChI=1S/C17H18FNO6S/c1-23-16-8-7-14(26(19,21)22)11-15(16)17(20)25-10-2-9-24-13-5-3-12(18)4-6-13/h3-8,11H,2,9-10H2,1H3,(H2,19,21,22)
InChIKeyLMFWYQNEVDBOLN-UHFFFAOYSA-N
XLogP2.11
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenoxy)propyl 2-methoxy-5-sulfamoylbenzoate?
The IUPAC name of 3-(4-fluorophenoxy)propyl 2-methoxy-5-sulfamoylbenzoate (CID 2532868) is 3-(4-fluorophenoxy)propyl 2-methoxy-5-sulfamoylbenzoate.
What is the SMILES notation for 3-(4-fluorophenoxy)propyl 2-methoxy-5-sulfamoylbenzoate?
The canonical SMILES for 3-(4-fluorophenoxy)propyl 2-methoxy-5-sulfamoylbenzoate is COc1ccc(S(N)(=O)=O)cc1C(=O)OCCCOc1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenoxy)propyl 2-methoxy-5-sulfamoylbenzoate?
The InChIKey is LMFWYQNEVDBOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO6S/c1-23-16-8-7-14(26(19,21)22)11-15(16)17(20)25-10-2-9-24-13-5-3-12(18)4-6-13/h3-8,11H,2,9-10H2,1H3,(H2,19,21,22).
What are the key properties of 3-(4-fluorophenoxy)propyl 2-methoxy-5-sulfamoylbenzoate?
3-(4-fluorophenoxy)propyl 2-methoxy-5-sulfamoylbenzoate has a molecular weight of 383.40 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenoxy)propyl 2-methoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 2532868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).