[2-amino-5-(2,6-dimethoxyphenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate

C19H19NO7S — CID 123361953

IUPAC[2-amino-5-(2,6-dimethoxyphenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate
SMILESCOc1cccc(OC)c1-c1oc(N)c(OS(=O)(=O)Cc2ccccc2)c1O
InChIInChI=1S/C19H19NO7S/c1-24-13-9-6-10-14(25-2)15(13)17-16(21)18(19(20)26-17)27-28(22,23)11-12-7-4-3-5-8-12/h3-10,21H,11,20H2,1-2H3
InChIKeyIMFFOAICTVHKKS-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.16
Rot. Bonds7

About [2-amino-5-(2,6-dimethoxyphenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate

[2-amino-5-(2,6-dimethoxyphenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate (PubChem CID 123361953) has the molecular formula C19H19NO7S and a molecular weight of 405.43 g/mol. Its IUPAC name is [2-amino-5-(2,6-dimethoxyphenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate.

Molecular Properties

Compound Name[2-amino-5-(2,6-dimethoxyphenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate
PubChem CID123361953
Molecular FormulaC19H19NO7S
Molecular Weight405.43 g/mol
Exact Mass405.09
IUPAC Name[2-amino-5-(2,6-dimethoxyphenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate
SMILESCOc1cccc(OC)c1-c1oc(N)c(OS(=O)(=O)Cc2ccccc2)c1O
InChIInChI=1S/C19H19NO7S/c1-24-13-9-6-10-14(25-2)15(13)17-16(21)18(19(20)26-17)27-28(22,23)11-12-7-4-3-5-8-12/h3-10,21H,11,20H2,1-2H3
InChIKeyIMFFOAICTVHKKS-UHFFFAOYSA-N
XLogP3.16
TPSA121.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-5-(2,3-dimethoxyphenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate
CID 123687698
[2-amino-5-(2,4-difluorophenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate
CID 123951459
[2,3-bis(benzylsulfonyloxy)phenyl] phenylmethanesulfonate
CID 18625063
(2-formyl-5,6-dimethoxy-3-methylphenyl) phenylmethanesulfonate
CID 139990319
[5-(2,6-dimethoxyphenyl)-2-[ethylsulfonyl(methyl)amino]-4-hydroxyfuran-3-yl] acetate
CID 90080826
benzyl 2-hydroxy-3-methoxybenzoate
CID 18075523
[5-(2,6-dimethoxyphenyl)-4-hydroxy-2-(propylsulfonylamino)furan-3-yl] acetate
CID 90080827
[2-amino-5-(2-methoxy-4-methylphenyl)-4-oxofuran-3-yl] phenylmethanesulfonate
CID 118262090
2,6-Dimethoxy-phenol boronic acid
CID 68597712
methyl phenylmethanesulfonate;hydrochloride
CID 174842265
(5-hydroxy-2-methylphenyl) phenylmethanesulfonate
CID 57038097
1-(2-hydroxy-3-methoxyphenyl)-3-phenylpropan-1-one
CID 12503889

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-(2,6-dimethoxyphenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate?
The IUPAC name of [2-amino-5-(2,6-dimethoxyphenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate (CID 123361953) is [2-amino-5-(2,6-dimethoxyphenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate.
What is the SMILES notation for [2-amino-5-(2,6-dimethoxyphenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate?
The canonical SMILES for [2-amino-5-(2,6-dimethoxyphenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate is COc1cccc(OC)c1-c1oc(N)c(OS(=O)(=O)Cc2ccccc2)c1O.
What is the InChIKey of [2-amino-5-(2,6-dimethoxyphenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate?
The InChIKey is IMFFOAICTVHKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO7S/c1-24-13-9-6-10-14(25-2)15(13)17-16(21)18(19(20)26-17)27-28(22,23)11-12-7-4-3-5-8-12/h3-10,21H,11,20H2,1-2H3.
What are the key properties of [2-amino-5-(2,6-dimethoxyphenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate?
[2-amino-5-(2,6-dimethoxyphenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate has a molecular weight of 405.43 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-(2,6-dimethoxyphenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate is sourced from PubChem (CID 123361953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).