[2-amino-5-(4-chlorophenyl)-4-hydroxyfuran-3-yl] butane-1-sulfonate

C14H16ClNO5S — CID 123875990

IUPAC[2-amino-5-(4-chlorophenyl)-4-hydroxyfuran-3-yl] butane-1-sulfonate
SMILESCCCCS(=O)(=O)Oc1c(N)oc(-c2ccc(Cl)cc2)c1O
InChIInChI=1S/C14H16ClNO5S/c1-2-3-8-22(18,19)21-13-11(17)12(20-14(13)16)9-4-6-10(15)7-5-9/h4-7,17H,2-3,8,16H2,1H3
InChIKeyXNULKQYZNDCWGF-UHFFFAOYSA-N
MW345.80 g/mol
LogP3.40
Rot. Bonds6

About [2-amino-5-(4-chlorophenyl)-4-hydroxyfuran-3-yl] butane-1-sulfonate

[2-amino-5-(4-chlorophenyl)-4-hydroxyfuran-3-yl] butane-1-sulfonate (PubChem CID 123875990) has the molecular formula C14H16ClNO5S and a molecular weight of 345.80 g/mol. Its IUPAC name is [2-amino-5-(4-chlorophenyl)-4-hydroxyfuran-3-yl] butane-1-sulfonate.

Molecular Properties

Compound Name[2-amino-5-(4-chlorophenyl)-4-hydroxyfuran-3-yl] butane-1-sulfonate
PubChem CID123875990
Molecular FormulaC14H16ClNO5S
Molecular Weight345.80 g/mol
Exact Mass345.04
IUPAC Name[2-amino-5-(4-chlorophenyl)-4-hydroxyfuran-3-yl] butane-1-sulfonate
SMILESCCCCS(=O)(=O)Oc1c(N)oc(-c2ccc(Cl)cc2)c1O
InChIInChI=1S/C14H16ClNO5S/c1-2-3-8-22(18,19)21-13-11(17)12(20-14(13)16)9-4-6-10(15)7-5-9/h4-7,17H,2-3,8,16H2,1H3
InChIKeyXNULKQYZNDCWGF-UHFFFAOYSA-N
XLogP3.40
TPSA102.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.80
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-5-(4-chlorophenyl)-4-hydroxyfuran-3-yl] butane-1-sulfonate?
The IUPAC name of [2-amino-5-(4-chlorophenyl)-4-hydroxyfuran-3-yl] butane-1-sulfonate (CID 123875990) is [2-amino-5-(4-chlorophenyl)-4-hydroxyfuran-3-yl] butane-1-sulfonate.
What is the SMILES notation for [2-amino-5-(4-chlorophenyl)-4-hydroxyfuran-3-yl] butane-1-sulfonate?
The canonical SMILES for [2-amino-5-(4-chlorophenyl)-4-hydroxyfuran-3-yl] butane-1-sulfonate is CCCCS(=O)(=O)Oc1c(N)oc(-c2ccc(Cl)cc2)c1O.
What is the InChIKey of [2-amino-5-(4-chlorophenyl)-4-hydroxyfuran-3-yl] butane-1-sulfonate?
The InChIKey is XNULKQYZNDCWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO5S/c1-2-3-8-22(18,19)21-13-11(17)12(20-14(13)16)9-4-6-10(15)7-5-9/h4-7,17H,2-3,8,16H2,1H3.
What are the key properties of [2-amino-5-(4-chlorophenyl)-4-hydroxyfuran-3-yl] butane-1-sulfonate?
[2-amino-5-(4-chlorophenyl)-4-hydroxyfuran-3-yl] butane-1-sulfonate has a molecular weight of 345.80 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-(4-chlorophenyl)-4-hydroxyfuran-3-yl] butane-1-sulfonate is sourced from PubChem (CID 123875990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).