calcium bis(3-sulfooxycarbonylbenzoate)

C16H10CaO14S2 — CID 87276360

IUPACcalcium bis(3-sulfooxycarbonylbenzoate)
SMILESO=C([O-])c1cccc(C(=O)OS(=O)(=O)O)c1.O=C([O-])c1cccc(C(=O)OS(=O)(=O)O)c1.[Ca+2]
InChIInChI=1S/2C8H6O7S.Ca/c2*9-7(10)5-2-1-3-6(4-5)8(11)15-16(12,13)14;/h2*1-4H,(H,9,10)(H,12,13,14);/q;;+2/p-2
InChIKeyRWGZNZRDAFRJRB-UHFFFAOYSA-L
MW530.45 g/mol
LogP-2.36
Rot. Bonds6

About calcium bis(3-sulfooxycarbonylbenzoate)

calcium bis(3-sulfooxycarbonylbenzoate) (PubChem CID 87276360) has the molecular formula C16H10CaO14S2 and a molecular weight of 530.45 g/mol. Its IUPAC name is calcium bis(3-sulfooxycarbonylbenzoate).

Molecular Properties

Compound Namecalcium bis(3-sulfooxycarbonylbenzoate)
PubChem CID87276360
Molecular FormulaC16H10CaO14S2
Molecular Weight530.45 g/mol
Exact Mass529.91
IUPAC Namecalcium bis(3-sulfooxycarbonylbenzoate)
SMILESO=C([O-])c1cccc(C(=O)OS(=O)(=O)O)c1.O=C([O-])c1cccc(C(=O)OS(=O)(=O)O)c1.[Ca+2]
InChIInChI=1S/2C8H6O7S.Ca/c2*9-7(10)5-2-1-3-6(4-5)8(11)15-16(12,13)14;/h2*1-4H,(H,9,10)(H,12,13,14);/q;;+2/p-2
InChIKeyRWGZNZRDAFRJRB-UHFFFAOYSA-L
XLogP-2.36
TPSA241.60 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.45
LogP ≤ 5-2.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-sulfooxycarbonylbenzoate
CID 88613260
bis(benzene-1,3-dicarboxylate);ruthenium(4+)
CID 88500443
benzene-1,3-dicarboxylate;lead(2+)
CID 56842371
CID 159335487
CID 159335487
alumane;azane;sulfo benzoate
CID 173410767
diazanium;3-[3-(3-carboxylatobenzoyl)oxyphenoxy]carbonylbenzoate
CID 23310708
dipotassium;3-sulfidocarbonylbenzoate
CID 141023598
calcium;3-carboxybenzoate;hydroxide
CID 140685957
bis(trifluoromethylsulfonyl) benzene-1,3-dicarboxylate
CID 139533722
calcium;benzene-1,3-dicarboxylate;hydroxy(tripropyl)-λ4-sulfane
CID 140686054
sodium 3-carboxybenzoate
CID 23668865
sodium 3-(3,3-dihydroxypropoxycarbonyl)benzoate
CID 175740349

Frequently Asked Questions

What is the IUPAC name of calcium bis(3-sulfooxycarbonylbenzoate)?
The IUPAC name of calcium bis(3-sulfooxycarbonylbenzoate) (CID 87276360) is calcium bis(3-sulfooxycarbonylbenzoate).
What is the SMILES notation for calcium bis(3-sulfooxycarbonylbenzoate)?
The canonical SMILES for calcium bis(3-sulfooxycarbonylbenzoate) is O=C([O-])c1cccc(C(=O)OS(=O)(=O)O)c1.O=C([O-])c1cccc(C(=O)OS(=O)(=O)O)c1.[Ca+2].
What is the InChIKey of calcium bis(3-sulfooxycarbonylbenzoate)?
The InChIKey is RWGZNZRDAFRJRB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H6O7S.Ca/c2*9-7(10)5-2-1-3-6(4-5)8(11)15-16(12,13)14;/h2*1-4H,(H,9,10)(H,12,13,14);/q;;+2/p-2.
What are the key properties of calcium bis(3-sulfooxycarbonylbenzoate)?
calcium bis(3-sulfooxycarbonylbenzoate) has a molecular weight of 530.45 g/mol, XLogP of -2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(3-sulfooxycarbonylbenzoate) is sourced from PubChem (CID 87276360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).