tricalcium;benzenesulfonic acid;hydride

C30H36Ca3O15S5 — CID 173198982

IUPACtricalcium;benzenesulfonic acid;hydride
SMILESO=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1.[Ca+2].[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].[H-].[H-]
InChIInChI=1S/5C6H6O3S.3Ca.6H/c5*7-10(8,9)6-4-2-1-3-5-6;;;;;;;;;/h5*1-5H,(H,7,8,9);;;;;;;;;/q;;;;;3*+2;6*-1
InChIKeyKXRPJWAFSKZWRC-UHFFFAOYSA-N
MW917.17 g/mol
LogP4.20
Rot. Bonds5

About tricalcium;benzenesulfonic acid;hydride

tricalcium;benzenesulfonic acid;hydride (PubChem CID 173198982) has the molecular formula C30H36Ca3O15S5 and a molecular weight of 917.17 g/mol. Its IUPAC name is tricalcium;benzenesulfonic acid;hydride.

Molecular Properties

Compound Nametricalcium;benzenesulfonic acid;hydride
PubChem CID173198982
Molecular FormulaC30H36Ca3O15S5
Molecular Weight917.17 g/mol
Exact Mass915.95
IUPAC Nametricalcium;benzenesulfonic acid;hydride
SMILESO=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1.[Ca+2].[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].[H-].[H-]
InChIInChI=1S/5C6H6O3S.3Ca.6H/c5*7-10(8,9)6-4-2-1-3-5-6;;;;;;;;;/h5*1-5H,(H,7,8,9);;;;;;;;;/q;;;;;3*+2;6*-1
InChIKeyKXRPJWAFSKZWRC-UHFFFAOYSA-N
XLogP4.20
TPSA271.85 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500917.17
LogP ≤ 54.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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 tricalcium;benzenesulfonic acid;hydride?
The IUPAC name of tricalcium;benzenesulfonic acid;hydride (CID 173198982) is tricalcium;benzenesulfonic acid;hydride.
What is the SMILES notation for tricalcium;benzenesulfonic acid;hydride?
The canonical SMILES for tricalcium;benzenesulfonic acid;hydride is O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1.[Ca+2].[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].[H-].[H-].
What is the InChIKey of tricalcium;benzenesulfonic acid;hydride?
The InChIKey is KXRPJWAFSKZWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/5C6H6O3S.3Ca.6H/c5*7-10(8,9)6-4-2-1-3-5-6;;;;;;;;;/h5*1-5H,(H,7,8,9);;;;;;;;;/q;;;;;3*+2;6*-1.
What are the key properties of tricalcium;benzenesulfonic acid;hydride?
tricalcium;benzenesulfonic acid;hydride has a molecular weight of 917.17 g/mol, XLogP of 4.20, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tricalcium;benzenesulfonic acid;hydride is sourced from PubChem (CID 173198982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).