2-acetamido-4-(2-hydroxyethylsulfonyl)benzoic acid

C11H13NO6S — CID 3020093

IUPAC2-acetamido-4-(2-hydroxyethylsulfonyl)benzoic acid
SMILESCC(=O)Nc1cc(S(=O)(=O)CCO)ccc1C(=O)O
InChIInChI=1S/C11H13NO6S/c1-7(14)12-10-6-8(19(17,18)5-4-13)2-3-9(10)11(15)16/h2-3,6,13H,4-5H2,1H3,(H,12,14)(H,15,16)
InChIKeyYGPJTGQFHGCTNC-UHFFFAOYSA-N
MW287.29 g/mol
LogP0.11
Rot. Bonds5

About 2-acetamido-4-(2-hydroxyethylsulfonyl)benzoic acid

2-acetamido-4-(2-hydroxyethylsulfonyl)benzoic acid (PubChem CID 3020093) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is 2-acetamido-4-(2-hydroxyethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2-acetamido-4-(2-hydroxyethylsulfonyl)benzoic acid
PubChem CID3020093
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name2-acetamido-4-(2-hydroxyethylsulfonyl)benzoic acid
SMILESCC(=O)Nc1cc(S(=O)(=O)CCO)ccc1C(=O)O
InChIInChI=1S/C11H13NO6S/c1-7(14)12-10-6-8(19(17,18)5-4-13)2-3-9(10)11(15)16/h2-3,6,13H,4-5H2,1H3,(H,12,14)(H,15,16)
InChIKeyYGPJTGQFHGCTNC-UHFFFAOYSA-N
XLogP0.11
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-(2-hydroxyethylsulfonyl)benzoic acid?
The IUPAC name of 2-acetamido-4-(2-hydroxyethylsulfonyl)benzoic acid (CID 3020093) is 2-acetamido-4-(2-hydroxyethylsulfonyl)benzoic acid.
What is the SMILES notation for 2-acetamido-4-(2-hydroxyethylsulfonyl)benzoic acid?
The canonical SMILES for 2-acetamido-4-(2-hydroxyethylsulfonyl)benzoic acid is CC(=O)Nc1cc(S(=O)(=O)CCO)ccc1C(=O)O.
What is the InChIKey of 2-acetamido-4-(2-hydroxyethylsulfonyl)benzoic acid?
The InChIKey is YGPJTGQFHGCTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6S/c1-7(14)12-10-6-8(19(17,18)5-4-13)2-3-9(10)11(15)16/h2-3,6,13H,4-5H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 2-acetamido-4-(2-hydroxyethylsulfonyl)benzoic acid?
2-acetamido-4-(2-hydroxyethylsulfonyl)benzoic acid has a molecular weight of 287.29 g/mol, XLogP of 0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4-(2-hydroxyethylsulfonyl)benzoic acid is sourced from PubChem (CID 3020093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).