2-[benzenesulfonyl(carboxymethyl)amino]acetic acid

C10H11NO6S — CID 676749

IUPAC2-[benzenesulfonyl(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H11NO6S/c12-9(13)6-11(7-10(14)15)18(16,17)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)(H,14,15)
InChIKeyHLATVMJIFAUYOV-UHFFFAOYSA-N
MW273.27 g/mol
LogP-0.15
Rot. Bonds6

About 2-[benzenesulfonyl(carboxymethyl)amino]acetic acid

2-[benzenesulfonyl(carboxymethyl)amino]acetic acid (PubChem CID 676749) has the molecular formula C10H11NO6S and a molecular weight of 273.27 g/mol. Its IUPAC name is 2-[benzenesulfonyl(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[benzenesulfonyl(carboxymethyl)amino]acetic acid
PubChem CID676749
Molecular FormulaC10H11NO6S
Molecular Weight273.27 g/mol
Exact Mass273.03
IUPAC Name2-[benzenesulfonyl(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H11NO6S/c12-9(13)6-11(7-10(14)15)18(16,17)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)(H,14,15)
InChIKeyHLATVMJIFAUYOV-UHFFFAOYSA-N
XLogP-0.15
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[benzenesulfonyl(carboxymethyl)amino]acetic acid (CID 676749) is 2-[benzenesulfonyl(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[benzenesulfonyl(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[benzenesulfonyl(carboxymethyl)amino]acetic acid is O=C(O)CN(CC(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[benzenesulfonyl(carboxymethyl)amino]acetic acid?
The InChIKey is HLATVMJIFAUYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO6S/c12-9(13)6-11(7-10(14)15)18(16,17)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)(H,14,15).
What are the key properties of 2-[benzenesulfonyl(carboxymethyl)amino]acetic acid?
2-[benzenesulfonyl(carboxymethyl)amino]acetic acid has a molecular weight of 273.27 g/mol, XLogP of -0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 676749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).