azane;4-hydroxy-3-[hydroxy-(4-methoxyphenyl)methyl]benzenesulfonic acid

C14H17NO6S — CID 173341271

IUPACazane;4-hydroxy-3-[hydroxy-(4-methoxyphenyl)methyl]benzenesulfonic acid
SMILESCOc1ccc(C(O)c2cc(S(=O)(=O)O)ccc2O)cc1.N
InChIInChI=1S/C14H14O6S.H3N/c1-20-10-4-2-9(3-5-10)14(16)12-8-11(21(17,18)19)6-7-13(12)15;/h2-8,14-16H,1H3,(H,17,18,19);1H3
InChIKeyRAGSHVGHMBYMEB-UHFFFAOYSA-N
MW327.36 g/mol
LogP1.89
Rot. Bonds4

About azane;4-hydroxy-3-[hydroxy-(4-methoxyphenyl)methyl]benzenesulfonic acid

azane;4-hydroxy-3-[hydroxy-(4-methoxyphenyl)methyl]benzenesulfonic acid (PubChem CID 173341271) has the molecular formula C14H17NO6S and a molecular weight of 327.36 g/mol. Its IUPAC name is azane;4-hydroxy-3-[hydroxy-(4-methoxyphenyl)methyl]benzenesulfonic acid.

Molecular Properties

Compound Nameazane;4-hydroxy-3-[hydroxy-(4-methoxyphenyl)methyl]benzenesulfonic acid
PubChem CID173341271
Molecular FormulaC14H17NO6S
Molecular Weight327.36 g/mol
Exact Mass327.08
IUPAC Nameazane;4-hydroxy-3-[hydroxy-(4-methoxyphenyl)methyl]benzenesulfonic acid
SMILESCOc1ccc(C(O)c2cc(S(=O)(=O)O)ccc2O)cc1.N
InChIInChI=1S/C14H14O6S.H3N/c1-20-10-4-2-9(3-5-10)14(16)12-8-11(21(17,18)19)6-7-13(12)15;/h2-8,14-16H,1H3,(H,17,18,19);1H3
InChIKeyRAGSHVGHMBYMEB-UHFFFAOYSA-N
XLogP1.89
TPSA139.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azane;4-hydroxy-3-[hydroxy-(4-methoxyphenyl)methyl]benzenesulfonic acid?
The IUPAC name of azane;4-hydroxy-3-[hydroxy-(4-methoxyphenyl)methyl]benzenesulfonic acid (CID 173341271) is azane;4-hydroxy-3-[hydroxy-(4-methoxyphenyl)methyl]benzenesulfonic acid.
What is the SMILES notation for azane;4-hydroxy-3-[hydroxy-(4-methoxyphenyl)methyl]benzenesulfonic acid?
The canonical SMILES for azane;4-hydroxy-3-[hydroxy-(4-methoxyphenyl)methyl]benzenesulfonic acid is COc1ccc(C(O)c2cc(S(=O)(=O)O)ccc2O)cc1.N.
What is the InChIKey of azane;4-hydroxy-3-[hydroxy-(4-methoxyphenyl)methyl]benzenesulfonic acid?
The InChIKey is RAGSHVGHMBYMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6S.H3N/c1-20-10-4-2-9(3-5-10)14(16)12-8-11(21(17,18)19)6-7-13(12)15;/h2-8,14-16H,1H3,(H,17,18,19);1H3.
What are the key properties of azane;4-hydroxy-3-[hydroxy-(4-methoxyphenyl)methyl]benzenesulfonic acid?
azane;4-hydroxy-3-[hydroxy-(4-methoxyphenyl)methyl]benzenesulfonic acid has a molecular weight of 327.36 g/mol, XLogP of 1.89, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;4-hydroxy-3-[hydroxy-(4-methoxyphenyl)methyl]benzenesulfonic acid is sourced from PubChem (CID 173341271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).