calcium;azane;benzenesulfonate;benzenesulfonic acid

C18H19CaNO9S3 — CID 173423986

IUPACcalcium;azane;benzenesulfonate;benzenesulfonic acid
SMILESN.O=S(=O)(O)c1ccccc1.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1.[Ca+2]
InChIInChI=1S/3C6H6O3S.Ca.H3N/c3*7-10(8,9)6-4-2-1-3-5-6;;/h3*1-5H,(H,7,8,9);;1H3/q;;;+2;/p-2
InChIKeyQHQAEQDZXNCORN-UHFFFAOYSA-L
MW529.63 g/mol
LogP1.90
Rot. Bonds3

About calcium;azane;benzenesulfonate;benzenesulfonic acid

calcium;azane;benzenesulfonate;benzenesulfonic acid (PubChem CID 173423986) has the molecular formula C18H19CaNO9S3 and a molecular weight of 529.63 g/mol. Its IUPAC name is calcium;azane;benzenesulfonate;benzenesulfonic acid.

Molecular Properties

Compound Namecalcium;azane;benzenesulfonate;benzenesulfonic acid
PubChem CID173423986
Molecular FormulaC18H19CaNO9S3
Molecular Weight529.63 g/mol
Exact Mass528.98
IUPAC Namecalcium;azane;benzenesulfonate;benzenesulfonic acid
SMILESN.O=S(=O)(O)c1ccccc1.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1.[Ca+2]
InChIInChI=1S/3C6H6O3S.Ca.H3N/c3*7-10(8,9)6-4-2-1-3-5-6;;/h3*1-5H,(H,7,8,9);;1H3/q;;;+2;/p-2
InChIKeyQHQAEQDZXNCORN-UHFFFAOYSA-L
XLogP1.90
TPSA203.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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benzenesulfonic acid
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CID 19930600
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CID 175365915
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CID 87184776
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CID 158251260
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aluminum;benzene;benzenesulfonate
CID 174875104
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sodium;benzenesulfonate;hydrate
CID 23670746

Frequently Asked Questions

What is the IUPAC name of calcium;azane;benzenesulfonate;benzenesulfonic acid?
The IUPAC name of calcium;azane;benzenesulfonate;benzenesulfonic acid (CID 173423986) is calcium;azane;benzenesulfonate;benzenesulfonic acid.
What is the SMILES notation for calcium;azane;benzenesulfonate;benzenesulfonic acid?
The canonical SMILES for calcium;azane;benzenesulfonate;benzenesulfonic acid is N.O=S(=O)(O)c1ccccc1.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1.[Ca+2].
What is the InChIKey of calcium;azane;benzenesulfonate;benzenesulfonic acid?
The InChIKey is QHQAEQDZXNCORN-UHFFFAOYSA-L. The full InChI is InChI=1S/3C6H6O3S.Ca.H3N/c3*7-10(8,9)6-4-2-1-3-5-6;;/h3*1-5H,(H,7,8,9);;1H3/q;;;+2;/p-2.
What are the key properties of calcium;azane;benzenesulfonate;benzenesulfonic acid?
calcium;azane;benzenesulfonate;benzenesulfonic acid has a molecular weight of 529.63 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;azane;benzenesulfonate;benzenesulfonic acid is sourced from PubChem (CID 173423986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).