2-hydroxy-5-[(5-hydroxy-7-sulfonaphthalen-2-yl)-methylsulfamoyl]benzoic acid

C18H15NO9S2 — CID 102601252

IUPAC2-hydroxy-5-[(5-hydroxy-7-sulfonaphthalen-2-yl)-methylsulfamoyl]benzoic acid
SMILESCN(c1ccc2c(O)cc(S(=O)(=O)O)cc2c1)S(=O)(=O)c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C18H15NO9S2/c1-19(29(24,25)12-3-5-16(20)15(8-12)18(22)23)11-2-4-14-10(6-11)7-13(9-17(14)21)30(26,27)28/h2-9,20-21H,1H3,(H,22,23)(H,26,27,28)
InChIKeyLDEFDCQNMXVZGK-UHFFFAOYSA-N
MW453.45 g/mol
LogP2.02
Rot. Bonds5

About 2-hydroxy-5-[(5-hydroxy-7-sulfonaphthalen-2-yl)-methylsulfamoyl]benzoic acid

2-hydroxy-5-[(5-hydroxy-7-sulfonaphthalen-2-yl)-methylsulfamoyl]benzoic acid (PubChem CID 102601252) has the molecular formula C18H15NO9S2 and a molecular weight of 453.45 g/mol. Its IUPAC name is 2-hydroxy-5-[(5-hydroxy-7-sulfonaphthalen-2-yl)-methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[(5-hydroxy-7-sulfonaphthalen-2-yl)-methylsulfamoyl]benzoic acid
PubChem CID102601252
Molecular FormulaC18H15NO9S2
Molecular Weight453.45 g/mol
Exact Mass453.02
IUPAC Name2-hydroxy-5-[(5-hydroxy-7-sulfonaphthalen-2-yl)-methylsulfamoyl]benzoic acid
SMILESCN(c1ccc2c(O)cc(S(=O)(=O)O)cc2c1)S(=O)(=O)c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C18H15NO9S2/c1-19(29(24,25)12-3-5-16(20)15(8-12)18(22)23)11-2-4-14-10(6-11)7-13(9-17(14)21)30(26,27)28/h2-9,20-21H,1H3,(H,22,23)(H,26,27,28)
InChIKeyLDEFDCQNMXVZGK-UHFFFAOYSA-N
XLogP2.02
TPSA169.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-hydroxy-5-sulfobenzoic acid
CID 143907682
CID 87126465
CID 87126465
disodium;hydride;2-hydroxy-5-sulfobenzoic acid
CID 173215805
sodium;hydride;2-hydroxy-5-sulfobenzoic acid;hydrochloride
CID 175438165
guanidine;2-hydroxy-5-sulfobenzoic acid;propan-2-ol
CID 157150038
ethane-1,2-diol;2-hydroxy-5-sulfobenzoic acid;dihydrate
CID 175240045
2-hydroxy-5-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
CID 63983665
acetic acid;2-hydroxy-5-sulfobenzoic acid;propanoic acid
CID 161008670
6-(dimethylamino)-3-methylsulfonylnaphthalen-1-ol
CID 59794741
sodium 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
CID 54608541
2-hydroxy-5-[methoxy(phenyl)sulfamoyl]benzoic acid
CID 57476934
CID 173341839
CID 173341839

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[(5-hydroxy-7-sulfonaphthalen-2-yl)-methylsulfamoyl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[(5-hydroxy-7-sulfonaphthalen-2-yl)-methylsulfamoyl]benzoic acid (CID 102601252) is 2-hydroxy-5-[(5-hydroxy-7-sulfonaphthalen-2-yl)-methylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[(5-hydroxy-7-sulfonaphthalen-2-yl)-methylsulfamoyl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[(5-hydroxy-7-sulfonaphthalen-2-yl)-methylsulfamoyl]benzoic acid is CN(c1ccc2c(O)cc(S(=O)(=O)O)cc2c1)S(=O)(=O)c1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 2-hydroxy-5-[(5-hydroxy-7-sulfonaphthalen-2-yl)-methylsulfamoyl]benzoic acid?
The InChIKey is LDEFDCQNMXVZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO9S2/c1-19(29(24,25)12-3-5-16(20)15(8-12)18(22)23)11-2-4-14-10(6-11)7-13(9-17(14)21)30(26,27)28/h2-9,20-21H,1H3,(H,22,23)(H,26,27,28).
What are the key properties of 2-hydroxy-5-[(5-hydroxy-7-sulfonaphthalen-2-yl)-methylsulfamoyl]benzoic acid?
2-hydroxy-5-[(5-hydroxy-7-sulfonaphthalen-2-yl)-methylsulfamoyl]benzoic acid has a molecular weight of 453.45 g/mol, XLogP of 2.02, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[(5-hydroxy-7-sulfonaphthalen-2-yl)-methylsulfamoyl]benzoic acid is sourced from PubChem (CID 102601252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).