5-carbamoyl-4-hydroxy-2,3-dimethylbenzenesulfonic acid

C9H11NO5S — CID 141021673

IUPAC5-carbamoyl-4-hydroxy-2,3-dimethylbenzenesulfonic acid
SMILESCc1c(S(=O)(=O)O)cc(C(N)=O)c(O)c1C
InChIInChI=1S/C9H11NO5S/c1-4-5(2)8(11)6(9(10)12)3-7(4)16(13,14)15/h3,11H,1-2H3,(H2,10,12)(H,13,14,15)
InChIKeyRCGDLAMOWJCXGD-UHFFFAOYSA-N
MW245.26 g/mol
LogP0.35
Rot. Bonds2

About 5-carbamoyl-4-hydroxy-2,3-dimethylbenzenesulfonic acid

5-carbamoyl-4-hydroxy-2,3-dimethylbenzenesulfonic acid (PubChem CID 141021673) has the molecular formula C9H11NO5S and a molecular weight of 245.26 g/mol. Its IUPAC name is 5-carbamoyl-4-hydroxy-2,3-dimethylbenzenesulfonic acid.

Molecular Properties

Compound Name5-carbamoyl-4-hydroxy-2,3-dimethylbenzenesulfonic acid
PubChem CID141021673
Molecular FormulaC9H11NO5S
Molecular Weight245.26 g/mol
Exact Mass245.04
IUPAC Name5-carbamoyl-4-hydroxy-2,3-dimethylbenzenesulfonic acid
SMILESCc1c(S(=O)(=O)O)cc(C(N)=O)c(O)c1C
InChIInChI=1S/C9H11NO5S/c1-4-5(2)8(11)6(9(10)12)3-7(4)16(13,14)15/h3,11H,1-2H3,(H2,10,12)(H,13,14,15)
InChIKeyRCGDLAMOWJCXGD-UHFFFAOYSA-N
XLogP0.35
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dihydroxy-5-iodo-3-methylbenzamide
CID 87861226
3-amino-2-hydroxy-5-methylbenzamide
CID 59564180
4-amino-2,3,5-trimethylbenzenesulfonic acid
CID 23146132
2-carbamoyl-4,5-difluorobenzenesulfonic acid
CID 157144700
3-acetyl-4-hydroxynaphthalene-1-sulfonic acid
CID 121013601
CID 131880702
CID 131880702
sodium;2,5-dimethyl-3-sulfobenzoic acid;hydride
CID 173226136
4-hydroxy-2,3-dimethylbenzenesulfonic acid
CID 3020229
4-amino-5-hydroxy-3,6,7-trimethylnaphthalene-2-sulfonic acid
CID 22942497
3-hydroxy-2,5-dimethylbenzamide
CID 119002669
4-hydroxy-5-[[3-hydroxy-4-[[3-hydroxy-4-[[3-hydroxy-4-[(3-hydroxy-2-methyl-6-sulfophenyl)methyl]-2-methyl-6-sulfophenyl]methyl]-2-methyl-6-sulfophenyl]methyl]-2-methyl-6-sulfophenyl]methyl]-2,3-dimethylbenzenesulfonic acid
CID 118944127
5-carbamoyl-1,2-dimethylacridine-4-sulfonic acid
CID 87139682

Frequently Asked Questions

What is the IUPAC name of 5-carbamoyl-4-hydroxy-2,3-dimethylbenzenesulfonic acid?
The IUPAC name of 5-carbamoyl-4-hydroxy-2,3-dimethylbenzenesulfonic acid (CID 141021673) is 5-carbamoyl-4-hydroxy-2,3-dimethylbenzenesulfonic acid.
What is the SMILES notation for 5-carbamoyl-4-hydroxy-2,3-dimethylbenzenesulfonic acid?
The canonical SMILES for 5-carbamoyl-4-hydroxy-2,3-dimethylbenzenesulfonic acid is Cc1c(S(=O)(=O)O)cc(C(N)=O)c(O)c1C.
What is the InChIKey of 5-carbamoyl-4-hydroxy-2,3-dimethylbenzenesulfonic acid?
The InChIKey is RCGDLAMOWJCXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5S/c1-4-5(2)8(11)6(9(10)12)3-7(4)16(13,14)15/h3,11H,1-2H3,(H2,10,12)(H,13,14,15).
What are the key properties of 5-carbamoyl-4-hydroxy-2,3-dimethylbenzenesulfonic acid?
5-carbamoyl-4-hydroxy-2,3-dimethylbenzenesulfonic acid has a molecular weight of 245.26 g/mol, XLogP of 0.35, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbamoyl-4-hydroxy-2,3-dimethylbenzenesulfonic acid is sourced from PubChem (CID 141021673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).