calcium bis(4,5-dibromothiophene-2-sulfonate)

C8H2Br4CaO6S4 — CID 87784725

IUPACcalcium bis(4,5-dibromothiophene-2-sulfonate)
SMILESO=S(=O)([O-])c1cc(Br)c(Br)s1.O=S(=O)([O-])c1cc(Br)c(Br)s1.[Ca+2]
InChIInChI=1S/2C4H2Br2O3S2.Ca/c2*5-2-1-3(10-4(2)6)11(7,8)9;/h2*1H,(H,7,8,9);/q;;+2/p-2
InChIKeyHJJPZQVNZORDJP-UHFFFAOYSA-L
MW682.06 g/mol
LogP3.97
Rot. Bonds2

About calcium bis(4,5-dibromothiophene-2-sulfonate)

calcium bis(4,5-dibromothiophene-2-sulfonate) (PubChem CID 87784725) has the molecular formula C8H2Br4CaO6S4 and a molecular weight of 682.06 g/mol. Its IUPAC name is calcium bis(4,5-dibromothiophene-2-sulfonate).

Molecular Properties

Compound Namecalcium bis(4,5-dibromothiophene-2-sulfonate)
PubChem CID87784725
Molecular FormulaC8H2Br4CaO6S4
Molecular Weight682.06 g/mol
Exact Mass677.51
IUPAC Namecalcium bis(4,5-dibromothiophene-2-sulfonate)
SMILESO=S(=O)([O-])c1cc(Br)c(Br)s1.O=S(=O)([O-])c1cc(Br)c(Br)s1.[Ca+2]
InChIInChI=1S/2C4H2Br2O3S2.Ca/c2*5-2-1-3(10-4(2)6)11(7,8)9;/h2*1H,(H,7,8,9);/q;;+2/p-2
InChIKeyHJJPZQVNZORDJP-UHFFFAOYSA-L
XLogP3.97
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.06
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4,5-dibromothiophene-2-sulfonamide
CID 2805145
4,5-dibromo-N-(3,3-dimethylbutyl)thiophene-2-sulfonamide
CID 74225965
calcium bis(3,4-dibromobenzenesulfonate)
CID 139842309
2,3-dibromo-5-[5-(2,2-dimethylpropoxy)-2,2-dimethylpentyl]sulfonylthiophene
CID 159470028
lithium 4,5-dibromothiophene-2-carboxylate
CID 19205739
5-bromo-4-methylthiophene-2-sulfonyl bromide
CID 130493587
N-benzyl-4,5-dibromo-N-(2-hydroxyethyl)thiophene-2-sulfonamide
CID 23855426
4,5-dibromo-N-(3-chlorophenyl)thiophene-2-sulfonamide
CID 3830186
barium(2+);bis(3,4-dibromobenzenesulfonate)
CID 139842157
potassium 3,4-dibromobenzenesulfonate
CID 139842221
1-(4,5-dibromothiophen-2-yl)sulfonyl-4-propylpiperazin-4-ium
CID 4076965
4,5-dibromo-N-[[4-(dimethylamino)phenyl]methyl]thiophene-2-sulfonamide
CID 3794260

Frequently Asked Questions

What is the IUPAC name of calcium bis(4,5-dibromothiophene-2-sulfonate)?
The IUPAC name of calcium bis(4,5-dibromothiophene-2-sulfonate) (CID 87784725) is calcium bis(4,5-dibromothiophene-2-sulfonate).
What is the SMILES notation for calcium bis(4,5-dibromothiophene-2-sulfonate)?
The canonical SMILES for calcium bis(4,5-dibromothiophene-2-sulfonate) is O=S(=O)([O-])c1cc(Br)c(Br)s1.O=S(=O)([O-])c1cc(Br)c(Br)s1.[Ca+2].
What is the InChIKey of calcium bis(4,5-dibromothiophene-2-sulfonate)?
The InChIKey is HJJPZQVNZORDJP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C4H2Br2O3S2.Ca/c2*5-2-1-3(10-4(2)6)11(7,8)9;/h2*1H,(H,7,8,9);/q;;+2/p-2.
What are the key properties of calcium bis(4,5-dibromothiophene-2-sulfonate)?
calcium bis(4,5-dibromothiophene-2-sulfonate) has a molecular weight of 682.06 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(4,5-dibromothiophene-2-sulfonate) is sourced from PubChem (CID 87784725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).