2-[(1,1-dioxo-4-sulfothiolan-3-yl)amino]acetic acid

C6H11NO7S2 — CID 3340993

IUPAC2-[(1,1-dioxo-4-sulfothiolan-3-yl)amino]acetic acid
SMILESO=C(O)CNC1CS(=O)(=O)CC1S(=O)(=O)O
InChIInChI=1S/C6H11NO7S2/c8-6(9)1-7-4-2-15(10,11)3-5(4)16(12,13)14/h4-5,7H,1-3H2,(H,8,9)(H,12,13,14)
InChIKeyKBOVRCICYVLPDN-UHFFFAOYSA-N
MW273.29 g/mol
LogP-2.29
Rot. Bonds4

About 2-[(1,1-dioxo-4-sulfothiolan-3-yl)amino]acetic acid

2-[(1,1-dioxo-4-sulfothiolan-3-yl)amino]acetic acid (PubChem CID 3340993) has the molecular formula C6H11NO7S2 and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-[(1,1-dioxo-4-sulfothiolan-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxo-4-sulfothiolan-3-yl)amino]acetic acid
PubChem CID3340993
Molecular FormulaC6H11NO7S2
Molecular Weight273.29 g/mol
Exact Mass273.00
IUPAC Name2-[(1,1-dioxo-4-sulfothiolan-3-yl)amino]acetic acid
SMILESO=C(O)CNC1CS(=O)(=O)CC1S(=O)(=O)O
InChIInChI=1S/C6H11NO7S2/c8-6(9)1-7-4-2-15(10,11)3-5(4)16(12,13)14/h4-5,7H,1-3H2,(H,8,9)(H,12,13,14)
InChIKeyKBOVRCICYVLPDN-UHFFFAOYSA-N
XLogP-2.29
TPSA137.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 5-2.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-4-sulfothiolan-3-yl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxo-4-sulfothiolan-3-yl)amino]acetic acid (CID 3340993) is 2-[(1,1-dioxo-4-sulfothiolan-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxo-4-sulfothiolan-3-yl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxo-4-sulfothiolan-3-yl)amino]acetic acid is O=C(O)CNC1CS(=O)(=O)CC1S(=O)(=O)O.
What is the InChIKey of 2-[(1,1-dioxo-4-sulfothiolan-3-yl)amino]acetic acid?
The InChIKey is KBOVRCICYVLPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO7S2/c8-6(9)1-7-4-2-15(10,11)3-5(4)16(12,13)14/h4-5,7H,1-3H2,(H,8,9)(H,12,13,14).
What are the key properties of 2-[(1,1-dioxo-4-sulfothiolan-3-yl)amino]acetic acid?
2-[(1,1-dioxo-4-sulfothiolan-3-yl)amino]acetic acid has a molecular weight of 273.29 g/mol, XLogP of -2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-4-sulfothiolan-3-yl)amino]acetic acid is sourced from PubChem (CID 3340993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).