2-propan-2-yloxyethyl 5-bromo-4-sulfamoylfuran-2-carboxylate

C10H14BrNO6S — CID 65382070

IUPAC2-propan-2-yloxyethyl 5-bromo-4-sulfamoylfuran-2-carboxylate
SMILESCC(C)OCCOC(=O)c1cc(S(N)(=O)=O)c(Br)o1
InChIInChI=1S/C10H14BrNO6S/c1-6(2)16-3-4-17-10(13)7-5-8(9(11)18-7)19(12,14)15/h5-6H,3-4H2,1-2H3,(H2,12,14,15)
InChIKeyRQVSZBHWERJSDC-UHFFFAOYSA-N
MW356.19 g/mol
LogP1.27
Rot. Bonds6

About 2-propan-2-yloxyethyl 5-bromo-4-sulfamoylfuran-2-carboxylate

2-propan-2-yloxyethyl 5-bromo-4-sulfamoylfuran-2-carboxylate (PubChem CID 65382070) has the molecular formula C10H14BrNO6S and a molecular weight of 356.19 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl 5-bromo-4-sulfamoylfuran-2-carboxylate.

Molecular Properties

Compound Name2-propan-2-yloxyethyl 5-bromo-4-sulfamoylfuran-2-carboxylate
PubChem CID65382070
Molecular FormulaC10H14BrNO6S
Molecular Weight356.19 g/mol
Exact Mass354.97
IUPAC Name2-propan-2-yloxyethyl 5-bromo-4-sulfamoylfuran-2-carboxylate
SMILESCC(C)OCCOC(=O)c1cc(S(N)(=O)=O)c(Br)o1
InChIInChI=1S/C10H14BrNO6S/c1-6(2)16-3-4-17-10(13)7-5-8(9(11)18-7)19(12,14)15/h5-6H,3-4H2,1-2H3,(H2,12,14,15)
InChIKeyRQVSZBHWERJSDC-UHFFFAOYSA-N
XLogP1.27
TPSA108.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.19
LogP ≤ 51.27
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 2-propan-2-yloxyethyl 5-bromo-4-sulfamoylfuran-2-carboxylate?
The IUPAC name of 2-propan-2-yloxyethyl 5-bromo-4-sulfamoylfuran-2-carboxylate (CID 65382070) is 2-propan-2-yloxyethyl 5-bromo-4-sulfamoylfuran-2-carboxylate.
What is the SMILES notation for 2-propan-2-yloxyethyl 5-bromo-4-sulfamoylfuran-2-carboxylate?
The canonical SMILES for 2-propan-2-yloxyethyl 5-bromo-4-sulfamoylfuran-2-carboxylate is CC(C)OCCOC(=O)c1cc(S(N)(=O)=O)c(Br)o1.
What is the InChIKey of 2-propan-2-yloxyethyl 5-bromo-4-sulfamoylfuran-2-carboxylate?
The InChIKey is RQVSZBHWERJSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO6S/c1-6(2)16-3-4-17-10(13)7-5-8(9(11)18-7)19(12,14)15/h5-6H,3-4H2,1-2H3,(H2,12,14,15).
What are the key properties of 2-propan-2-yloxyethyl 5-bromo-4-sulfamoylfuran-2-carboxylate?
2-propan-2-yloxyethyl 5-bromo-4-sulfamoylfuran-2-carboxylate has a molecular weight of 356.19 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxyethyl 5-bromo-4-sulfamoylfuran-2-carboxylate is sourced from PubChem (CID 65382070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).