sodium thiophen-3-ylmethanesulfonate

C5H5NaO3S2 — CID 88736569

IUPACsodium thiophen-3-ylmethanesulfonate
SMILESO=S(=O)([O-])Cc1ccsc1.[Na+]
InChIInChI=1S/C5H6O3S2.Na/c6-10(7,8)4-5-1-2-9-3-5;/h1-3H,4H2,(H,6,7,8);/q;+1/p-1
InChIKeyMAFFXLYKPGZGPV-UHFFFAOYSA-M
MW200.22 g/mol
LogP-2.20
Rot. Bonds2

About sodium thiophen-3-ylmethanesulfonate

sodium thiophen-3-ylmethanesulfonate (PubChem CID 88736569) has the molecular formula C5H5NaO3S2 and a molecular weight of 200.22 g/mol. Its IUPAC name is sodium thiophen-3-ylmethanesulfonate.

Molecular Properties

Compound Namesodium thiophen-3-ylmethanesulfonate
PubChem CID88736569
Molecular FormulaC5H5NaO3S2
Molecular Weight200.22 g/mol
Exact Mass199.96
IUPAC Namesodium thiophen-3-ylmethanesulfonate
SMILESO=S(=O)([O-])Cc1ccsc1.[Na+]
InChIInChI=1S/C5H6O3S2.Na/c6-10(7,8)4-5-1-2-9-3-5;/h1-3H,4H2,(H,6,7,8);/q;+1/p-1
InChIKeyMAFFXLYKPGZGPV-UHFFFAOYSA-M
XLogP-2.20
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 5-2.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 85518
CID 85518
CID 1201388
CID 1201388
CID 707933
CID 707933
CID 248648
CID 248648
CID 341083
CID 341083
CID 2776378
CID 2776378
CID 12408875
CID 12408875
CID 19098976
CID 19098976
CID 23674657
CID 23674657
CID 165170
CID 165170
CID 23673643
CID 23673643
CID 13425713
CID 13425713

Frequently Asked Questions

What is the IUPAC name of sodium thiophen-3-ylmethanesulfonate?
The IUPAC name of sodium thiophen-3-ylmethanesulfonate (CID 88736569) is sodium thiophen-3-ylmethanesulfonate.
What is the SMILES notation for sodium thiophen-3-ylmethanesulfonate?
The canonical SMILES for sodium thiophen-3-ylmethanesulfonate is O=S(=O)([O-])Cc1ccsc1.[Na+].
What is the InChIKey of sodium thiophen-3-ylmethanesulfonate?
The InChIKey is MAFFXLYKPGZGPV-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H6O3S2.Na/c6-10(7,8)4-5-1-2-9-3-5;/h1-3H,4H2,(H,6,7,8);/q;+1/p-1.
What are the key properties of sodium thiophen-3-ylmethanesulfonate?
sodium thiophen-3-ylmethanesulfonate has a molecular weight of 200.22 g/mol, XLogP of -2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium thiophen-3-ylmethanesulfonate is sourced from PubChem (CID 88736569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).