[4-(5-sulfamoylthiophen-2-yl)sulfonylphenyl] acetate

C12H11NO6S3 — CID 13390109

IUPAC[4-(5-sulfamoylthiophen-2-yl)sulfonylphenyl] acetate
SMILESCC(=O)Oc1ccc(S(=O)(=O)c2ccc(S(N)(=O)=O)s2)cc1
InChIInChI=1S/C12H11NO6S3/c1-8(14)19-9-2-4-10(5-3-9)21(15,16)11-6-7-12(20-11)22(13,17)18/h2-7H,1H3,(H2,13,17,18)
InChIKeyFLIDUUFDNFVHRY-UHFFFAOYSA-N
MW361.42 g/mol
LogP1.15
Rot. Bonds4

About [4-(5-sulfamoylthiophen-2-yl)sulfonylphenyl] acetate

[4-(5-sulfamoylthiophen-2-yl)sulfonylphenyl] acetate (PubChem CID 13390109) has the molecular formula C12H11NO6S3 and a molecular weight of 361.42 g/mol. Its IUPAC name is [4-(5-sulfamoylthiophen-2-yl)sulfonylphenyl] acetate.

Molecular Properties

Compound Name[4-(5-sulfamoylthiophen-2-yl)sulfonylphenyl] acetate
PubChem CID13390109
Molecular FormulaC12H11NO6S3
Molecular Weight361.42 g/mol
Exact Mass360.97
IUPAC Name[4-(5-sulfamoylthiophen-2-yl)sulfonylphenyl] acetate
SMILESCC(=O)Oc1ccc(S(=O)(=O)c2ccc(S(N)(=O)=O)s2)cc1
InChIInChI=1S/C12H11NO6S3/c1-8(14)19-9-2-4-10(5-3-9)21(15,16)11-6-7-12(20-11)22(13,17)18/h2-7H,1H3,(H2,13,17,18)
InChIKeyFLIDUUFDNFVHRY-UHFFFAOYSA-N
XLogP1.15
TPSA120.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(5-sulfamoylthiophen-2-yl)sulfonylphenyl] acetate?
The IUPAC name of [4-(5-sulfamoylthiophen-2-yl)sulfonylphenyl] acetate (CID 13390109) is [4-(5-sulfamoylthiophen-2-yl)sulfonylphenyl] acetate.
What is the SMILES notation for [4-(5-sulfamoylthiophen-2-yl)sulfonylphenyl] acetate?
The canonical SMILES for [4-(5-sulfamoylthiophen-2-yl)sulfonylphenyl] acetate is CC(=O)Oc1ccc(S(=O)(=O)c2ccc(S(N)(=O)=O)s2)cc1.
What is the InChIKey of [4-(5-sulfamoylthiophen-2-yl)sulfonylphenyl] acetate?
The InChIKey is FLIDUUFDNFVHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO6S3/c1-8(14)19-9-2-4-10(5-3-9)21(15,16)11-6-7-12(20-11)22(13,17)18/h2-7H,1H3,(H2,13,17,18).
What are the key properties of [4-(5-sulfamoylthiophen-2-yl)sulfonylphenyl] acetate?
[4-(5-sulfamoylthiophen-2-yl)sulfonylphenyl] acetate has a molecular weight of 361.42 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-sulfamoylthiophen-2-yl)sulfonylphenyl] acetate is sourced from PubChem (CID 13390109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).