(3-carbamoyl-4-hydroxyphenyl) 4-methylbenzenesulfonate

C14H13NO5S — CID 46895395

IUPAC(3-carbamoyl-4-hydroxyphenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(O)c(C(N)=O)c2)cc1
InChIInChI=1S/C14H13NO5S/c1-9-2-5-11(6-3-9)21(18,19)20-10-4-7-13(16)12(8-10)14(15)17/h2-8,16H,1H3,(H2,15,17)
InChIKeyCAVZUPJBJDJEFY-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.57
Rot. Bonds4

About (3-carbamoyl-4-hydroxyphenyl) 4-methylbenzenesulfonate

(3-carbamoyl-4-hydroxyphenyl) 4-methylbenzenesulfonate (PubChem CID 46895395) has the molecular formula C14H13NO5S and a molecular weight of 307.33 g/mol. Its IUPAC name is (3-carbamoyl-4-hydroxyphenyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-carbamoyl-4-hydroxyphenyl) 4-methylbenzenesulfonate
PubChem CID46895395
Molecular FormulaC14H13NO5S
Molecular Weight307.33 g/mol
Exact Mass307.05
IUPAC Name(3-carbamoyl-4-hydroxyphenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(O)c(C(N)=O)c2)cc1
InChIInChI=1S/C14H13NO5S/c1-9-2-5-11(6-3-9)21(18,19)20-10-4-7-13(16)12(8-10)14(15)17/h2-8,16H,1H3,(H2,15,17)
InChIKeyCAVZUPJBJDJEFY-UHFFFAOYSA-N
XLogP1.57
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (3-carbamoyl-4-hydroxyphenyl) 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phosphanyl 2-hydroxy-5-(4-methylphenyl)sulfonyloxybenzoate
CID 88673399
[3-hydroxy-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-methylbenzenesulfonate
CID 135699001
6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonic acid
CID 22352895
[4-(1-amino-1-oxopropan-2-yl)phenyl] 4-methylbenzenesulfonate
CID 87297484
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
(7-aminonaphthalen-2-yl) 4-methylbenzenesulfonate
CID 58655980
[4-acetyl-3-hydroxy-5-(4-methylphenyl)sulfonyloxyphenyl] 4-methylbenzenesulfonate
CID 14275063
[4-[2,4-bis-(4-methylphenyl)sulfonyloxybenzoyl]phenyl] 4-methylbenzenesulfonate
CID 54269064
sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 173121186
5,6,7,8-tetrahydronaphthalen-2-yl 4-methylbenzenesulfonate
CID 10494583
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536793
sodium 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
CID 23712166

Frequently Asked Questions

What is the IUPAC name of (3-carbamoyl-4-hydroxyphenyl) 4-methylbenzenesulfonate?
The IUPAC name of (3-carbamoyl-4-hydroxyphenyl) 4-methylbenzenesulfonate (CID 46895395) is (3-carbamoyl-4-hydroxyphenyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3-carbamoyl-4-hydroxyphenyl) 4-methylbenzenesulfonate?
The canonical SMILES for (3-carbamoyl-4-hydroxyphenyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(O)c(C(N)=O)c2)cc1.
What is the InChIKey of (3-carbamoyl-4-hydroxyphenyl) 4-methylbenzenesulfonate?
The InChIKey is CAVZUPJBJDJEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5S/c1-9-2-5-11(6-3-9)21(18,19)20-10-4-7-13(16)12(8-10)14(15)17/h2-8,16H,1H3,(H2,15,17).
What are the key properties of (3-carbamoyl-4-hydroxyphenyl) 4-methylbenzenesulfonate?
(3-carbamoyl-4-hydroxyphenyl) 4-methylbenzenesulfonate has a molecular weight of 307.33 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoyl-4-hydroxyphenyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 46895395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).