2-[(5-bromothiophen-2-yl)sulfonyl-(carboxymethyl)amino]acetic acid

C8H8BrNO6S2 — CID 55245168

IUPAC2-[(5-bromothiophen-2-yl)sulfonyl-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C8H8BrNO6S2/c9-5-1-2-8(17-5)18(15,16)10(3-6(11)12)4-7(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)
InChIKeyBWOLZDHZAAHLPS-UHFFFAOYSA-N
MW358.19 g/mol
LogP0.67
Rot. Bonds6

About 2-[(5-bromothiophen-2-yl)sulfonyl-(carboxymethyl)amino]acetic acid

2-[(5-bromothiophen-2-yl)sulfonyl-(carboxymethyl)amino]acetic acid (PubChem CID 55245168) has the molecular formula C8H8BrNO6S2 and a molecular weight of 358.19 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)sulfonyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)sulfonyl-(carboxymethyl)amino]acetic acid
PubChem CID55245168
Molecular FormulaC8H8BrNO6S2
Molecular Weight358.19 g/mol
Exact Mass356.90
IUPAC Name2-[(5-bromothiophen-2-yl)sulfonyl-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C8H8BrNO6S2/c9-5-1-2-8(17-5)18(15,16)10(3-6(11)12)4-7(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)
InChIKeyBWOLZDHZAAHLPS-UHFFFAOYSA-N
XLogP0.67
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)sulfonyl-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[(5-bromothiophen-2-yl)sulfonyl-(carboxymethyl)amino]acetic acid (CID 55245168) is 2-[(5-bromothiophen-2-yl)sulfonyl-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)sulfonyl-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)sulfonyl-(carboxymethyl)amino]acetic acid is O=C(O)CN(CC(=O)O)S(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)sulfonyl-(carboxymethyl)amino]acetic acid?
The InChIKey is BWOLZDHZAAHLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO6S2/c9-5-1-2-8(17-5)18(15,16)10(3-6(11)12)4-7(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14).
What are the key properties of 2-[(5-bromothiophen-2-yl)sulfonyl-(carboxymethyl)amino]acetic acid?
2-[(5-bromothiophen-2-yl)sulfonyl-(carboxymethyl)amino]acetic acid has a molecular weight of 358.19 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)sulfonyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 55245168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).