sodium hydroxy-(3-methoxy-1,2-thiazol-5-yl)methanesulfonate

C5H6NNaO5S2 — CID 130856331

IUPACsodium hydroxy-(3-methoxy-1,2-thiazol-5-yl)methanesulfonate
SMILESCOc1cc(C(O)S(=O)(=O)[O-])sn1.[Na+]
InChIInChI=1S/C5H7NO5S2.Na/c1-11-4-2-3(12-6-4)5(7)13(8,9)10;/h2,5,7H,1H3,(H,8,9,10);/q;+1/p-1
InChIKeyHDFXMCPVKTXFSC-UHFFFAOYSA-M
MW247.23 g/mol
LogP-3.31
Rot. Bonds3

About sodium hydroxy-(3-methoxy-1,2-thiazol-5-yl)methanesulfonate

sodium hydroxy-(3-methoxy-1,2-thiazol-5-yl)methanesulfonate (PubChem CID 130856331) has the molecular formula C5H6NNaO5S2 and a molecular weight of 247.23 g/mol. Its IUPAC name is sodium hydroxy-(3-methoxy-1,2-thiazol-5-yl)methanesulfonate.

Molecular Properties

Compound Namesodium hydroxy-(3-methoxy-1,2-thiazol-5-yl)methanesulfonate
PubChem CID130856331
Molecular FormulaC5H6NNaO5S2
Molecular Weight247.23 g/mol
Exact Mass246.96
IUPAC Namesodium hydroxy-(3-methoxy-1,2-thiazol-5-yl)methanesulfonate
SMILESCOc1cc(C(O)S(=O)(=O)[O-])sn1.[Na+]
InChIInChI=1S/C5H7NO5S2.Na/c1-11-4-2-3(12-6-4)5(7)13(8,9)10;/h2,5,7H,1H3,(H,8,9,10);/q;+1/p-1
InChIKeyHDFXMCPVKTXFSC-UHFFFAOYSA-M
XLogP-3.31
TPSA99.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 5-3.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3-Methoxy-1,2-thiazol-5-yl)methanol
CID 10630638
(3-Methoxy-1,2-thiazol-5-yl)methanesulfonamide
CID 122155318
(3-Methoxy-1,2-thiazol-5-yl)methanesulfonyl chloride
CID 122163314
(3-Methoxy-1,2-thiazol-5-yl)methanesulfonyl fluoride
CID 165864906
(3-Ethoxy-1,2-thiazol-5-yl)-ditritiomethanol
CID 10012228
3-Ethoxy-5-isothiazolemethanol
CID 10241080
Dideuterio-(3-ethoxy-1,2-thiazol-5-yl)methanol
CID 10419483
Hydroxy-(3-methoxy-1,2-thiazol-5-yl)methanesulfonic acid
CID 130856332
Sodium (3-methoxy-1,2-thiazol-5-yl)methanesulfinate
CID 165875099
(3-Methoxy-1,2-thiazol-5-yl)methanesulfinic acid
CID 165875100
CID 178823497
CID 178823497

Frequently Asked Questions

What is the IUPAC name of sodium hydroxy-(3-methoxy-1,2-thiazol-5-yl)methanesulfonate?
The IUPAC name of sodium hydroxy-(3-methoxy-1,2-thiazol-5-yl)methanesulfonate (CID 130856331) is sodium hydroxy-(3-methoxy-1,2-thiazol-5-yl)methanesulfonate.
What is the SMILES notation for sodium hydroxy-(3-methoxy-1,2-thiazol-5-yl)methanesulfonate?
The canonical SMILES for sodium hydroxy-(3-methoxy-1,2-thiazol-5-yl)methanesulfonate is COc1cc(C(O)S(=O)(=O)[O-])sn1.[Na+].
What is the InChIKey of sodium hydroxy-(3-methoxy-1,2-thiazol-5-yl)methanesulfonate?
The InChIKey is HDFXMCPVKTXFSC-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H7NO5S2.Na/c1-11-4-2-3(12-6-4)5(7)13(8,9)10;/h2,5,7H,1H3,(H,8,9,10);/q;+1/p-1.
What are the key properties of sodium hydroxy-(3-methoxy-1,2-thiazol-5-yl)methanesulfonate?
sodium hydroxy-(3-methoxy-1,2-thiazol-5-yl)methanesulfonate has a molecular weight of 247.23 g/mol, XLogP of -3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium hydroxy-(3-methoxy-1,2-thiazol-5-yl)methanesulfonate is sourced from PubChem (CID 130856331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).