2-[carboxylatomethyl(ethylsulfonyl)amino]acetate

C6H9NO6S-2 — CID 23524491

IUPAC2-[carboxylatomethyl(ethylsulfonyl)amino]acetate
SMILESCCS(=O)(=O)N(CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C6H11NO6S/c1-2-14(12,13)7(3-5(8)9)4-6(10)11/h2-4H2,1H3,(H,8,9)(H,10,11)/p-2
InChIKeyTWIFJNYVTPYFQV-UHFFFAOYSA-L
MW223.21 g/mol
LogP-3.86
Rot. Bonds6

About 2-[carboxylatomethyl(ethylsulfonyl)amino]acetate

2-[carboxylatomethyl(ethylsulfonyl)amino]acetate (PubChem CID 23524491) has the molecular formula C6H9NO6S-2 and a molecular weight of 223.21 g/mol. Its IUPAC name is 2-[carboxylatomethyl(ethylsulfonyl)amino]acetate.

Molecular Properties

Compound Name2-[carboxylatomethyl(ethylsulfonyl)amino]acetate
PubChem CID23524491
Molecular FormulaC6H9NO6S-2
Molecular Weight223.21 g/mol
Exact Mass223.02
IUPAC Name2-[carboxylatomethyl(ethylsulfonyl)amino]acetate
SMILESCCS(=O)(=O)N(CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C6H11NO6S/c1-2-14(12,13)7(3-5(8)9)4-6(10)11/h2-4H2,1H3,(H,8,9)(H,10,11)/p-2
InChIKeyTWIFJNYVTPYFQV-UHFFFAOYSA-L
XLogP-3.86
TPSA117.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.21
LogP ≤ 5-3.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxylatomethyl(ethylsulfonyl)amino]acetate?
The IUPAC name of 2-[carboxylatomethyl(ethylsulfonyl)amino]acetate (CID 23524491) is 2-[carboxylatomethyl(ethylsulfonyl)amino]acetate.
What is the SMILES notation for 2-[carboxylatomethyl(ethylsulfonyl)amino]acetate?
The canonical SMILES for 2-[carboxylatomethyl(ethylsulfonyl)amino]acetate is CCS(=O)(=O)N(CC(=O)[O-])CC(=O)[O-].
What is the InChIKey of 2-[carboxylatomethyl(ethylsulfonyl)amino]acetate?
The InChIKey is TWIFJNYVTPYFQV-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H11NO6S/c1-2-14(12,13)7(3-5(8)9)4-6(10)11/h2-4H2,1H3,(H,8,9)(H,10,11)/p-2.
What are the key properties of 2-[carboxylatomethyl(ethylsulfonyl)amino]acetate?
2-[carboxylatomethyl(ethylsulfonyl)amino]acetate has a molecular weight of 223.21 g/mol, XLogP of -3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxylatomethyl(ethylsulfonyl)amino]acetate is sourced from PubChem (CID 23524491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).