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

C19H19NO7S — CID 123687698

IUPAC[2-amino-5-(2,3-dimethoxyphenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate
SMILESCOc1cccc(-c2oc(N)c(OS(=O)(=O)Cc3ccccc3)c2O)c1OC
InChIInChI=1S/C19H19NO7S/c1-24-14-10-6-9-13(16(14)25-2)17-15(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
InChIKeyBGBNOGYHDRYMSG-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.16
Rot. Bonds7

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

[2-amino-5-(2,3-dimethoxyphenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate (PubChem CID 123687698) has the molecular formula C19H19NO7S and a molecular weight of 405.43 g/mol. Its IUPAC name is [2-amino-5-(2,3-dimethoxyphenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate.

Molecular Properties

Compound Name[2-amino-5-(2,3-dimethoxyphenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate
PubChem CID123687698
Molecular FormulaC19H19NO7S
Molecular Weight405.43 g/mol
Exact Mass405.09
IUPAC Name[2-amino-5-(2,3-dimethoxyphenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate
SMILESCOc1cccc(-c2oc(N)c(OS(=O)(=O)Cc3ccccc3)c2O)c1OC
InChIInChI=1S/C19H19NO7S/c1-24-14-10-6-9-13(16(14)25-2)17-15(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
InChIKeyBGBNOGYHDRYMSG-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-(2,6-dimethoxyphenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate
CID 123361953
[2-amino-5-(2,4-difluorophenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate
CID 123951459
(2-formyl-5,6-dimethoxy-3-methylphenyl) phenylmethanesulfonate
CID 139990319
2-(2,3-dimethoxyphenyl)-3-hydroxy-5-methoxychromen-4-one
CID 172643077
[3-acetyloxy-5-(2,3-dimethoxyphenyl)-4-hydroxyfuran-2-yl]carbamic acid
CID 152514048
2-(2,3-dimethoxyphenyl)-3-methyl-4-oxochromene-8-carboxylic acid
CID 13288116
benzyl 2-hydroxy-3-methoxybenzoate
CID 18075523
[2-amino-5-(2-methoxy-4-methylphenyl)-4-oxofuran-3-yl] phenylmethanesulfonate
CID 118262090
(2,3-dimethoxyphenyl)methanesulfonic acid
CID 174487670
phenol;1,2,3-trimethoxybenzene
CID 174871155
methyl phenylmethanesulfonate;hydrochloride
CID 174842265
1-(2-hydroxy-3-methoxyphenyl)-3-phenylpropan-1-one
CID 12503889

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-(2,3-dimethoxyphenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate?
The IUPAC name of [2-amino-5-(2,3-dimethoxyphenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate (CID 123687698) is [2-amino-5-(2,3-dimethoxyphenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate.
What is the SMILES notation for [2-amino-5-(2,3-dimethoxyphenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate?
The canonical SMILES for [2-amino-5-(2,3-dimethoxyphenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate is COc1cccc(-c2oc(N)c(OS(=O)(=O)Cc3ccccc3)c2O)c1OC.
What is the InChIKey of [2-amino-5-(2,3-dimethoxyphenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate?
The InChIKey is BGBNOGYHDRYMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO7S/c1-24-14-10-6-9-13(16(14)25-2)17-15(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-(2,3-dimethoxyphenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate?
[2-amino-5-(2,3-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-(2,3-dimethoxyphenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate is sourced from PubChem (CID 123687698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).