methyl 2-hydroxy-5-(3-methylidenepent-4-enylsulfamoyl)benzoate

C14H17NO5S — CID 138518595

IUPACmethyl 2-hydroxy-5-(3-methylidenepent-4-enylsulfamoyl)benzoate
SMILESC=CC(=C)CCNS(=O)(=O)c1ccc(O)c(C(=O)OC)c1
InChIInChI=1S/C14H17NO5S/c1-4-10(2)7-8-15-21(18,19)11-5-6-13(16)12(9-11)14(17)20-3/h4-6,9,15-16H,1-2,7-8H2,3H3
InChIKeyQEACYRBVCFCFKS-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.59
Rot. Bonds7

About methyl 2-hydroxy-5-(3-methylidenepent-4-enylsulfamoyl)benzoate

methyl 2-hydroxy-5-(3-methylidenepent-4-enylsulfamoyl)benzoate (PubChem CID 138518595) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is methyl 2-hydroxy-5-(3-methylidenepent-4-enylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-5-(3-methylidenepent-4-enylsulfamoyl)benzoate
PubChem CID138518595
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Namemethyl 2-hydroxy-5-(3-methylidenepent-4-enylsulfamoyl)benzoate
SMILESC=CC(=C)CCNS(=O)(=O)c1ccc(O)c(C(=O)OC)c1
InChIInChI=1S/C14H17NO5S/c1-4-10(2)7-8-15-21(18,19)11-5-6-13(16)12(9-11)14(17)20-3/h4-6,9,15-16H,1-2,7-8H2,3H3
InChIKeyQEACYRBVCFCFKS-UHFFFAOYSA-N
XLogP1.59
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-5-(3-methylidenepent-4-enylsulfamoyl)benzoate?
The IUPAC name of methyl 2-hydroxy-5-(3-methylidenepent-4-enylsulfamoyl)benzoate (CID 138518595) is methyl 2-hydroxy-5-(3-methylidenepent-4-enylsulfamoyl)benzoate.
What is the SMILES notation for methyl 2-hydroxy-5-(3-methylidenepent-4-enylsulfamoyl)benzoate?
The canonical SMILES for methyl 2-hydroxy-5-(3-methylidenepent-4-enylsulfamoyl)benzoate is C=CC(=C)CCNS(=O)(=O)c1ccc(O)c(C(=O)OC)c1.
What is the InChIKey of methyl 2-hydroxy-5-(3-methylidenepent-4-enylsulfamoyl)benzoate?
The InChIKey is QEACYRBVCFCFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-4-10(2)7-8-15-21(18,19)11-5-6-13(16)12(9-11)14(17)20-3/h4-6,9,15-16H,1-2,7-8H2,3H3.
What are the key properties of methyl 2-hydroxy-5-(3-methylidenepent-4-enylsulfamoyl)benzoate?
methyl 2-hydroxy-5-(3-methylidenepent-4-enylsulfamoyl)benzoate has a molecular weight of 311.36 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-5-(3-methylidenepent-4-enylsulfamoyl)benzoate is sourced from PubChem (CID 138518595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).