methyl 4-[(3-chloro-4-hydroxynaphthalen-1-yl)sulfamoyl]benzoate

C18H14ClNO5S — CID 58565482

IUPACmethyl 4-[(3-chloro-4-hydroxynaphthalen-1-yl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Nc2cc(Cl)c(O)c3ccccc23)cc1
InChIInChI=1S/C18H14ClNO5S/c1-25-18(22)11-6-8-12(9-7-11)26(23,24)20-16-10-15(19)17(21)14-5-3-2-4-13(14)16/h2-10,20-21H,1H3
InChIKeyYSPHBRCRGUHCAW-UHFFFAOYSA-N
MW391.83 g/mol
LogP3.79
Rot. Bonds4

About methyl 4-[(3-chloro-4-hydroxynaphthalen-1-yl)sulfamoyl]benzoate

methyl 4-[(3-chloro-4-hydroxynaphthalen-1-yl)sulfamoyl]benzoate (PubChem CID 58565482) has the molecular formula C18H14ClNO5S and a molecular weight of 391.83 g/mol. Its IUPAC name is methyl 4-[(3-chloro-4-hydroxynaphthalen-1-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-chloro-4-hydroxynaphthalen-1-yl)sulfamoyl]benzoate
PubChem CID58565482
Molecular FormulaC18H14ClNO5S
Molecular Weight391.83 g/mol
Exact Mass391.03
IUPAC Namemethyl 4-[(3-chloro-4-hydroxynaphthalen-1-yl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Nc2cc(Cl)c(O)c3ccccc23)cc1
InChIInChI=1S/C18H14ClNO5S/c1-25-18(22)11-6-8-12(9-7-11)26(23,24)20-16-10-15(19)17(21)14-5-3-2-4-13(14)16/h2-10,20-21H,1H3
InChIKeyYSPHBRCRGUHCAW-UHFFFAOYSA-N
XLogP3.79
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.83
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-chloro-4-hydroxynaphthalen-1-yl)sulfamoyl]benzoate?
The IUPAC name of methyl 4-[(3-chloro-4-hydroxynaphthalen-1-yl)sulfamoyl]benzoate (CID 58565482) is methyl 4-[(3-chloro-4-hydroxynaphthalen-1-yl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[(3-chloro-4-hydroxynaphthalen-1-yl)sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[(3-chloro-4-hydroxynaphthalen-1-yl)sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)Nc2cc(Cl)c(O)c3ccccc23)cc1.
What is the InChIKey of methyl 4-[(3-chloro-4-hydroxynaphthalen-1-yl)sulfamoyl]benzoate?
The InChIKey is YSPHBRCRGUHCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO5S/c1-25-18(22)11-6-8-12(9-7-11)26(23,24)20-16-10-15(19)17(21)14-5-3-2-4-13(14)16/h2-10,20-21H,1H3.
What are the key properties of methyl 4-[(3-chloro-4-hydroxynaphthalen-1-yl)sulfamoyl]benzoate?
methyl 4-[(3-chloro-4-hydroxynaphthalen-1-yl)sulfamoyl]benzoate has a molecular weight of 391.83 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-chloro-4-hydroxynaphthalen-1-yl)sulfamoyl]benzoate is sourced from PubChem (CID 58565482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).