methyl 5-bromo-4-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]thiophene-2-carboxylate

C9H9BrF3NO5S2 — CID 103834073

IUPACmethyl 5-bromo-4-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NCC(O)C(F)(F)F)c(Br)s1
InChIInChI=1S/C9H9BrF3NO5S2/c1-19-8(16)4-2-5(7(10)20-4)21(17,18)14-3-6(15)9(11,12)13/h2,6,14-15H,3H2,1H3
InChIKeyXMQRXHCJBAKOST-UHFFFAOYSA-N
MW412.21 g/mol
LogP1.50
Rot. Bonds5

About methyl 5-bromo-4-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]thiophene-2-carboxylate

methyl 5-bromo-4-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]thiophene-2-carboxylate (PubChem CID 103834073) has the molecular formula C9H9BrF3NO5S2 and a molecular weight of 412.21 g/mol. Its IUPAC name is methyl 5-bromo-4-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-4-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]thiophene-2-carboxylate
PubChem CID103834073
Molecular FormulaC9H9BrF3NO5S2
Molecular Weight412.21 g/mol
Exact Mass410.91
IUPAC Namemethyl 5-bromo-4-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NCC(O)C(F)(F)F)c(Br)s1
InChIInChI=1S/C9H9BrF3NO5S2/c1-19-8(16)4-2-5(7(10)20-4)21(17,18)14-3-6(15)9(11,12)13/h2,6,14-15H,3H2,1H3
InChIKeyXMQRXHCJBAKOST-UHFFFAOYSA-N
XLogP1.50
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.21
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-bromo-4-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]thiophene-2-carboxylate (CID 103834073) is methyl 5-bromo-4-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-4-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-bromo-4-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]thiophene-2-carboxylate is COC(=O)c1cc(S(=O)(=O)NCC(O)C(F)(F)F)c(Br)s1.
What is the InChIKey of methyl 5-bromo-4-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]thiophene-2-carboxylate?
The InChIKey is XMQRXHCJBAKOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NO5S2/c1-19-8(16)4-2-5(7(10)20-4)21(17,18)14-3-6(15)9(11,12)13/h2,6,14-15H,3H2,1H3.
What are the key properties of methyl 5-bromo-4-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]thiophene-2-carboxylate?
methyl 5-bromo-4-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]thiophene-2-carboxylate has a molecular weight of 412.21 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-4-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 103834073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).