3-[bis(2-hydroxyethyl)sulfamoyl]benzoic acid

C11H15NO6S — CID 4280

IUPAC3-[bis(2-hydroxyethyl)sulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N(CCO)CCO)c1
InChIInChI=1S/C11H15NO6S/c13-6-4-12(5-7-14)19(17,18)10-3-1-2-9(8-10)11(15)16/h1-3,8,13-14H,4-7H2,(H,15,16)
InChIKeyVSAROEOXRAJEFU-UHFFFAOYSA-N
MW289.31 g/mol
LogP-0.64
Rot. Bonds7

About 3-[bis(2-hydroxyethyl)sulfamoyl]benzoic acid

3-[bis(2-hydroxyethyl)sulfamoyl]benzoic acid (PubChem CID 4280) has the molecular formula C11H15NO6S and a molecular weight of 289.31 g/mol. Its IUPAC name is 3-[bis(2-hydroxyethyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[bis(2-hydroxyethyl)sulfamoyl]benzoic acid
PubChem CID4280
Molecular FormulaC11H15NO6S
Molecular Weight289.31 g/mol
Exact Mass289.06
IUPAC Name3-[bis(2-hydroxyethyl)sulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N(CCO)CCO)c1
InChIInChI=1S/C11H15NO6S/c13-6-4-12(5-7-14)19(17,18)10-3-1-2-9(8-10)11(15)16/h1-3,8,13-14H,4-7H2,(H,15,16)
InChIKeyVSAROEOXRAJEFU-UHFFFAOYSA-N
XLogP-0.64
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-hydroxyethyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-[bis(2-hydroxyethyl)sulfamoyl]benzoic acid (CID 4280) is 3-[bis(2-hydroxyethyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[bis(2-hydroxyethyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-[bis(2-hydroxyethyl)sulfamoyl]benzoic acid is O=C(O)c1cccc(S(=O)(=O)N(CCO)CCO)c1.
What is the InChIKey of 3-[bis(2-hydroxyethyl)sulfamoyl]benzoic acid?
The InChIKey is VSAROEOXRAJEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO6S/c13-6-4-12(5-7-14)19(17,18)10-3-1-2-9(8-10)11(15)16/h1-3,8,13-14H,4-7H2,(H,15,16).
What are the key properties of 3-[bis(2-hydroxyethyl)sulfamoyl]benzoic acid?
3-[bis(2-hydroxyethyl)sulfamoyl]benzoic acid has a molecular weight of 289.31 g/mol, XLogP of -0.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-hydroxyethyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 4280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).