hexyl 5-bromo-4-sulfamoylfuran-2-carboxylate

C11H16BrNO5S — CID 65382703

IUPAChexyl 5-bromo-4-sulfamoylfuran-2-carboxylate
SMILESCCCCCCOC(=O)c1cc(S(N)(=O)=O)c(Br)o1
InChIInChI=1S/C11H16BrNO5S/c1-2-3-4-5-6-17-11(14)8-7-9(10(12)18-8)19(13,15)16/h7H,2-6H2,1H3,(H2,13,15,16)
InChIKeyRLCWMGFYMHRDJC-UHFFFAOYSA-N
MW354.22 g/mol
LogP2.43
Rot. Bonds7

About hexyl 5-bromo-4-sulfamoylfuran-2-carboxylate

hexyl 5-bromo-4-sulfamoylfuran-2-carboxylate (PubChem CID 65382703) has the molecular formula C11H16BrNO5S and a molecular weight of 354.22 g/mol. Its IUPAC name is hexyl 5-bromo-4-sulfamoylfuran-2-carboxylate.

Molecular Properties

Compound Namehexyl 5-bromo-4-sulfamoylfuran-2-carboxylate
PubChem CID65382703
Molecular FormulaC11H16BrNO5S
Molecular Weight354.22 g/mol
Exact Mass352.99
IUPAC Namehexyl 5-bromo-4-sulfamoylfuran-2-carboxylate
SMILESCCCCCCOC(=O)c1cc(S(N)(=O)=O)c(Br)o1
InChIInChI=1S/C11H16BrNO5S/c1-2-3-4-5-6-17-11(14)8-7-9(10(12)18-8)19(13,15)16/h7H,2-6H2,1H3,(H2,13,15,16)
InChIKeyRLCWMGFYMHRDJC-UHFFFAOYSA-N
XLogP2.43
TPSA99.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

hexyl 5-bromo-4-chlorosulfonylfuran-2-carboxylate
CID 65373543
2-methoxyethyl 5-bromo-4-sulfamoylfuran-2-carboxylate
CID 65381468
2-(3-methoxypropoxy)ethyl 5-bromo-4-sulfamoylfuran-2-carboxylate
CID 103181676
2-propan-2-yloxyethyl 5-bromo-4-sulfamoylfuran-2-carboxylate
CID 65382070
octyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate
CID 65375670
5-bromo-N-(2-butoxyethyl)-4-sulfamoylfuran-2-carboxamide
CID 65388437
hexyl 4-bromo-3-sulfamoylbenzoate
CID 60769028
decyl 2-sulfamoylbenzoate
CID 139665617
pentyl 3,4-dichloro-5-sulfamoylbenzoate
CID 65382710
5-bromo-N-(2-methoxyethyl)-N-methyl-4-sulfamoylfuran-2-carboxamide
CID 65387444
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124

Frequently Asked Questions

What is the IUPAC name of hexyl 5-bromo-4-sulfamoylfuran-2-carboxylate?
The IUPAC name of hexyl 5-bromo-4-sulfamoylfuran-2-carboxylate (CID 65382703) is hexyl 5-bromo-4-sulfamoylfuran-2-carboxylate.
What is the SMILES notation for hexyl 5-bromo-4-sulfamoylfuran-2-carboxylate?
The canonical SMILES for hexyl 5-bromo-4-sulfamoylfuran-2-carboxylate is CCCCCCOC(=O)c1cc(S(N)(=O)=O)c(Br)o1.
What is the InChIKey of hexyl 5-bromo-4-sulfamoylfuran-2-carboxylate?
The InChIKey is RLCWMGFYMHRDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO5S/c1-2-3-4-5-6-17-11(14)8-7-9(10(12)18-8)19(13,15)16/h7H,2-6H2,1H3,(H2,13,15,16).
What are the key properties of hexyl 5-bromo-4-sulfamoylfuran-2-carboxylate?
hexyl 5-bromo-4-sulfamoylfuran-2-carboxylate has a molecular weight of 354.22 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 5-bromo-4-sulfamoylfuran-2-carboxylate is sourced from PubChem (CID 65382703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).