3-(3-oxo-1,2-benzothiazol-2-yl)propane-1-sulfonic acid

C10H11NO4S2 — CID 175808248

IUPAC3-(3-oxo-1,2-benzothiazol-2-yl)propane-1-sulfonic acid
SMILESO=c1c2ccccc2sn1CCCS(=O)(=O)O
InChIInChI=1S/C10H11NO4S2/c12-10-8-4-1-2-5-9(8)16-11(10)6-3-7-17(13,14)15/h1-2,4-5H,3,6-7H2,(H,13,14,15)
InChIKeyNDHXKOLTJCCDNU-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.34
Rot. Bonds4

About 3-(3-oxo-1,2-benzothiazol-2-yl)propane-1-sulfonic acid

3-(3-oxo-1,2-benzothiazol-2-yl)propane-1-sulfonic acid (PubChem CID 175808248) has the molecular formula C10H11NO4S2 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-(3-oxo-1,2-benzothiazol-2-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(3-oxo-1,2-benzothiazol-2-yl)propane-1-sulfonic acid
PubChem CID175808248
Molecular FormulaC10H11NO4S2
Molecular Weight273.33 g/mol
Exact Mass273.01
IUPAC Name3-(3-oxo-1,2-benzothiazol-2-yl)propane-1-sulfonic acid
SMILESO=c1c2ccccc2sn1CCCS(=O)(=O)O
InChIInChI=1S/C10H11NO4S2/c12-10-8-4-1-2-5-9(8)16-11(10)6-3-7-17(13,14)15/h1-2,4-5H,3,6-7H2,(H,13,14,15)
InChIKeyNDHXKOLTJCCDNU-UHFFFAOYSA-N
XLogP1.34
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-(3-oxo-1,2-benzothiazol-2-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(3-oxo-1,2-benzothiazol-2-yl)propane-1-sulfonic acid (CID 175808248) is 3-(3-oxo-1,2-benzothiazol-2-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(3-oxo-1,2-benzothiazol-2-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(3-oxo-1,2-benzothiazol-2-yl)propane-1-sulfonic acid is O=c1c2ccccc2sn1CCCS(=O)(=O)O.
What is the InChIKey of 3-(3-oxo-1,2-benzothiazol-2-yl)propane-1-sulfonic acid?
The InChIKey is NDHXKOLTJCCDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S2/c12-10-8-4-1-2-5-9(8)16-11(10)6-3-7-17(13,14)15/h1-2,4-5H,3,6-7H2,(H,13,14,15).
What are the key properties of 3-(3-oxo-1,2-benzothiazol-2-yl)propane-1-sulfonic acid?
3-(3-oxo-1,2-benzothiazol-2-yl)propane-1-sulfonic acid has a molecular weight of 273.33 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-1,2-benzothiazol-2-yl)propane-1-sulfonic acid is sourced from PubChem (CID 175808248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).