sodium (2-bromothiophen-3-yl)-hydroxymethanesulfonate

C5H4BrNaO4S2 — CID 102269279

IUPACsodium (2-bromothiophen-3-yl)-hydroxymethanesulfonate
SMILESO=S(=O)([O-])C(O)c1ccsc1Br.[Na+]
InChIInChI=1S/C5H5BrO4S2.Na/c6-4-3(1-2-11-4)5(7)12(8,9)10;/h1-2,5,7H,(H,8,9,10);/q;+1/p-1
InChIKeyMVWMSTAFFAVDSD-UHFFFAOYSA-M
MW295.11 g/mol
LogP-1.95
Rot. Bonds2

About sodium (2-bromothiophen-3-yl)-hydroxymethanesulfonate

sodium (2-bromothiophen-3-yl)-hydroxymethanesulfonate (PubChem CID 102269279) has the molecular formula C5H4BrNaO4S2 and a molecular weight of 295.11 g/mol. Its IUPAC name is sodium (2-bromothiophen-3-yl)-hydroxymethanesulfonate.

Molecular Properties

Compound Namesodium (2-bromothiophen-3-yl)-hydroxymethanesulfonate
PubChem CID102269279
Molecular FormulaC5H4BrNaO4S2
Molecular Weight295.11 g/mol
Exact Mass293.86
IUPAC Namesodium (2-bromothiophen-3-yl)-hydroxymethanesulfonate
SMILESO=S(=O)([O-])C(O)c1ccsc1Br.[Na+]
InChIInChI=1S/C5H5BrO4S2.Na/c6-4-3(1-2-11-4)5(7)12(8,9)10;/h1-2,5,7H,(H,8,9,10);/q;+1/p-1
InChIKeyMVWMSTAFFAVDSD-UHFFFAOYSA-M
XLogP-1.95
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.11
LogP ≤ 5-1.95
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 sodium (2-bromothiophen-3-yl)-hydroxymethanesulfonate?
The IUPAC name of sodium (2-bromothiophen-3-yl)-hydroxymethanesulfonate (CID 102269279) is sodium (2-bromothiophen-3-yl)-hydroxymethanesulfonate.
What is the SMILES notation for sodium (2-bromothiophen-3-yl)-hydroxymethanesulfonate?
The canonical SMILES for sodium (2-bromothiophen-3-yl)-hydroxymethanesulfonate is O=S(=O)([O-])C(O)c1ccsc1Br.[Na+].
What is the InChIKey of sodium (2-bromothiophen-3-yl)-hydroxymethanesulfonate?
The InChIKey is MVWMSTAFFAVDSD-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H5BrO4S2.Na/c6-4-3(1-2-11-4)5(7)12(8,9)10;/h1-2,5,7H,(H,8,9,10);/q;+1/p-1.
What are the key properties of sodium (2-bromothiophen-3-yl)-hydroxymethanesulfonate?
sodium (2-bromothiophen-3-yl)-hydroxymethanesulfonate has a molecular weight of 295.11 g/mol, XLogP of -1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2-bromothiophen-3-yl)-hydroxymethanesulfonate is sourced from PubChem (CID 102269279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).