disodium;5-bromo-4-sulfinatothiophene-2-carboxylate

C5HBrNa2O4S2 — CID 165455869

IUPACdisodium;5-bromo-4-sulfinatothiophene-2-carboxylate
SMILESO=C([O-])c1cc(S(=O)[O-])c(Br)s1.[Na+].[Na+]
InChIInChI=1S/C5H3BrO4S2.2Na/c6-4-3(12(9)10)1-2(11-4)5(7)8;;/h1H,(H,7,8)(H,9,10);;/q;2*+1/p-2
InChIKeyZHTYMLGMSTVDMS-UHFFFAOYSA-L
MW315.08 g/mol
LogP-5.88
Rot. Bonds2

About disodium;5-bromo-4-sulfinatothiophene-2-carboxylate

disodium;5-bromo-4-sulfinatothiophene-2-carboxylate (PubChem CID 165455869) has the molecular formula C5HBrNa2O4S2 and a molecular weight of 315.08 g/mol. Its IUPAC name is disodium;5-bromo-4-sulfinatothiophene-2-carboxylate.

Molecular Properties

Compound Namedisodium;5-bromo-4-sulfinatothiophene-2-carboxylate
PubChem CID165455869
Molecular FormulaC5HBrNa2O4S2
Molecular Weight315.08 g/mol
Exact Mass313.83
IUPAC Namedisodium;5-bromo-4-sulfinatothiophene-2-carboxylate
SMILESO=C([O-])c1cc(S(=O)[O-])c(Br)s1.[Na+].[Na+]
InChIInChI=1S/C5H3BrO4S2.2Na/c6-4-3(12(9)10)1-2(11-4)5(7)8;;/h1H,(H,7,8)(H,9,10);;/q;2*+1/p-2
InChIKeyZHTYMLGMSTVDMS-UHFFFAOYSA-L
XLogP-5.88
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.08
LogP ≤ 5-5.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;5-bromo-4-sulfinatothiophene-2-carboxylate?
The IUPAC name of disodium;5-bromo-4-sulfinatothiophene-2-carboxylate (CID 165455869) is disodium;5-bromo-4-sulfinatothiophene-2-carboxylate.
What is the SMILES notation for disodium;5-bromo-4-sulfinatothiophene-2-carboxylate?
The canonical SMILES for disodium;5-bromo-4-sulfinatothiophene-2-carboxylate is O=C([O-])c1cc(S(=O)[O-])c(Br)s1.[Na+].[Na+].
What is the InChIKey of disodium;5-bromo-4-sulfinatothiophene-2-carboxylate?
The InChIKey is ZHTYMLGMSTVDMS-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H3BrO4S2.2Na/c6-4-3(12(9)10)1-2(11-4)5(7)8;;/h1H,(H,7,8)(H,9,10);;/q;2*+1/p-2.
What are the key properties of disodium;5-bromo-4-sulfinatothiophene-2-carboxylate?
disodium;5-bromo-4-sulfinatothiophene-2-carboxylate has a molecular weight of 315.08 g/mol, XLogP of -5.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-bromo-4-sulfinatothiophene-2-carboxylate is sourced from PubChem (CID 165455869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).