hydroxy-(3-methoxy-1,2-thiazol-5-yl)methanesulfonic acid

C5H7NO5S2 — CID 130856332

IUPAChydroxy-(3-methoxy-1,2-thiazol-5-yl)methanesulfonic acid
SMILESCOc1cc(C(O)S(=O)(=O)O)sn1
InChIInChI=1S/C5H7NO5S2/c1-11-4-2-3(12-6-4)5(7)13(8,9)10/h2,5,7H,1H3,(H,8,9,10)
InChIKeyJUUXFZZBHRBWNM-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.03
Rot. Bonds3

About hydroxy-(3-methoxy-1,2-thiazol-5-yl)methanesulfonic acid

hydroxy-(3-methoxy-1,2-thiazol-5-yl)methanesulfonic acid (PubChem CID 130856332) has the molecular formula C5H7NO5S2 and a molecular weight of 225.25 g/mol. Its IUPAC name is hydroxy-(3-methoxy-1,2-thiazol-5-yl)methanesulfonic acid.

Molecular Properties

Compound Namehydroxy-(3-methoxy-1,2-thiazol-5-yl)methanesulfonic acid
PubChem CID130856332
Molecular FormulaC5H7NO5S2
Molecular Weight225.25 g/mol
Exact Mass224.98
IUPAC Namehydroxy-(3-methoxy-1,2-thiazol-5-yl)methanesulfonic acid
SMILESCOc1cc(C(O)S(=O)(=O)O)sn1
InChIInChI=1S/C5H7NO5S2/c1-11-4-2-3(12-6-4)5(7)13(8,9)10/h2,5,7H,1H3,(H,8,9,10)
InChIKeyJUUXFZZBHRBWNM-UHFFFAOYSA-N
XLogP0.03
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.03
H-Bond Donors ≤ 52
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 hydroxy-(3-methoxy-1,2-thiazol-5-yl)methanesulfonic acid?
The IUPAC name of hydroxy-(3-methoxy-1,2-thiazol-5-yl)methanesulfonic acid (CID 130856332) is hydroxy-(3-methoxy-1,2-thiazol-5-yl)methanesulfonic acid.
What is the SMILES notation for hydroxy-(3-methoxy-1,2-thiazol-5-yl)methanesulfonic acid?
The canonical SMILES for hydroxy-(3-methoxy-1,2-thiazol-5-yl)methanesulfonic acid is COc1cc(C(O)S(=O)(=O)O)sn1.
What is the InChIKey of hydroxy-(3-methoxy-1,2-thiazol-5-yl)methanesulfonic acid?
The InChIKey is JUUXFZZBHRBWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO5S2/c1-11-4-2-3(12-6-4)5(7)13(8,9)10/h2,5,7H,1H3,(H,8,9,10).
What are the key properties of hydroxy-(3-methoxy-1,2-thiazol-5-yl)methanesulfonic acid?
hydroxy-(3-methoxy-1,2-thiazol-5-yl)methanesulfonic acid has a molecular weight of 225.25 g/mol, XLogP of 0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-(3-methoxy-1,2-thiazol-5-yl)methanesulfonic acid is sourced from PubChem (CID 130856332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).