calcium;hydride;4-phenylbenzenesulfonic acid

C12H12CaO3S — CID 173436873

IUPACcalcium;hydride;4-phenylbenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2ccccc2)cc1.[Ca+2].[H-].[H-]
InChIInChI=1S/C12H10O3S.Ca.2H/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;;;/h1-9H,(H,13,14,15);;;/q;+2;2*-1
InChIKeyWEMCCROQTULDFG-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.44
Rot. Bonds2

About calcium;hydride;4-phenylbenzenesulfonic acid

calcium;hydride;4-phenylbenzenesulfonic acid (PubChem CID 173436873) has the molecular formula C12H12CaO3S and a molecular weight of 276.37 g/mol. Its IUPAC name is calcium;hydride;4-phenylbenzenesulfonic acid.

Molecular Properties

Compound Namecalcium;hydride;4-phenylbenzenesulfonic acid
PubChem CID173436873
Molecular FormulaC12H12CaO3S
Molecular Weight276.37 g/mol
Exact Mass276.01
IUPAC Namecalcium;hydride;4-phenylbenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2ccccc2)cc1.[Ca+2].[H-].[H-]
InChIInChI=1S/C12H10O3S.Ca.2H/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;;;/h1-9H,(H,13,14,15);;;/q;+2;2*-1
InChIKeyWEMCCROQTULDFG-UHFFFAOYSA-N
XLogP2.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tricalcium;benzenesulfonic acid;hydride
CID 173198982
azulene;4-methylbenzenesulfonic acid
CID 172756596
4-phenylbenzenesulfonic acid;pyridine
CID 87942426
4-(4-sulfophenyl)benzenesulfonic acid;dihydrochloride
CID 88734804
sodium 4-(4-sulfophenyl)benzenesulfonic acid
CID 3084525
benzenesulfonic acid
CID 87196622
4-(2,4,6-triphenylphenyl)benzenesulfonic acid
CID 155640355
benzenesulfonic acid;silane
CID 175365915
benzenesulfonic acid;manganese
CID 87184776
potassium benzenesulfonic acid
CID 19930600
sodium;hydride;4-(4-hydroxyphenyl)benzenesulfonic acid
CID 173457046
4-(4-sulfophenyl)benzenesulfonic acid;urea
CID 158180603

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;4-phenylbenzenesulfonic acid?
The IUPAC name of calcium;hydride;4-phenylbenzenesulfonic acid (CID 173436873) is calcium;hydride;4-phenylbenzenesulfonic acid.
What is the SMILES notation for calcium;hydride;4-phenylbenzenesulfonic acid?
The canonical SMILES for calcium;hydride;4-phenylbenzenesulfonic acid is O=S(=O)(O)c1ccc(-c2ccccc2)cc1.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;4-phenylbenzenesulfonic acid?
The InChIKey is WEMCCROQTULDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O3S.Ca.2H/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;;;/h1-9H,(H,13,14,15);;;/q;+2;2*-1.
What are the key properties of calcium;hydride;4-phenylbenzenesulfonic acid?
calcium;hydride;4-phenylbenzenesulfonic acid has a molecular weight of 276.37 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;4-phenylbenzenesulfonic acid is sourced from PubChem (CID 173436873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).