[2-amino-5-(2,4-difluorophenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate

C17H13F2NO5S — CID 123951459

IUPAC[2-amino-5-(2,4-difluorophenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate
SMILESNc1oc(-c2ccc(F)cc2F)c(O)c1OS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C17H13F2NO5S/c18-11-6-7-12(13(19)8-11)15-14(21)16(17(20)24-15)25-26(22,23)9-10-4-2-1-3-5-10/h1-8,21H,9,20H2
InChIKeyVBTULZBBGOXVHS-UHFFFAOYSA-N
MW381.36 g/mol
LogP3.42
Rot. Bonds5

About [2-amino-5-(2,4-difluorophenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate

[2-amino-5-(2,4-difluorophenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate (PubChem CID 123951459) has the molecular formula C17H13F2NO5S and a molecular weight of 381.36 g/mol. Its IUPAC name is [2-amino-5-(2,4-difluorophenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate.

Molecular Properties

Compound Name[2-amino-5-(2,4-difluorophenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate
PubChem CID123951459
Molecular FormulaC17H13F2NO5S
Molecular Weight381.36 g/mol
Exact Mass381.05
IUPAC Name[2-amino-5-(2,4-difluorophenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate
SMILESNc1oc(-c2ccc(F)cc2F)c(O)c1OS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C17H13F2NO5S/c18-11-6-7-12(13(19)8-11)15-14(21)16(17(20)24-15)25-26(22,23)9-10-4-2-1-3-5-10/h1-8,21H,9,20H2
InChIKeyVBTULZBBGOXVHS-UHFFFAOYSA-N
XLogP3.42
TPSA102.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 53.42
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-(2,4-difluorophenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate?
The IUPAC name of [2-amino-5-(2,4-difluorophenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate (CID 123951459) is [2-amino-5-(2,4-difluorophenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate.
What is the SMILES notation for [2-amino-5-(2,4-difluorophenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate?
The canonical SMILES for [2-amino-5-(2,4-difluorophenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate is Nc1oc(-c2ccc(F)cc2F)c(O)c1OS(=O)(=O)Cc1ccccc1.
What is the InChIKey of [2-amino-5-(2,4-difluorophenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate?
The InChIKey is VBTULZBBGOXVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO5S/c18-11-6-7-12(13(19)8-11)15-14(21)16(17(20)24-15)25-26(22,23)9-10-4-2-1-3-5-10/h1-8,21H,9,20H2.
What are the key properties of [2-amino-5-(2,4-difluorophenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate?
[2-amino-5-(2,4-difluorophenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate has a molecular weight of 381.36 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-(2,4-difluorophenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate is sourced from PubChem (CID 123951459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).