calcium;benzenesulfonic acid;hydride;prop-2-enylbenzene

C15H18CaO3S — CID 174326701

IUPACcalcium;benzenesulfonic acid;hydride;prop-2-enylbenzene
SMILESC=CCc1ccccc1.O=S(=O)(O)c1ccccc1.[Ca+2].[H-].[H-]
InChIInChI=1S/C9H10.C6H6O3S.Ca.2H/c1-2-6-9-7-4-3-5-8-9;7-10(8,9)6-4-2-1-3-5-6;;;/h2-5,7-8H,1,6H2;1-5H,(H,7,8,9);;;/q;;+2;2*-1
InChIKeyVEHFAUFHIFWWMW-UHFFFAOYSA-N
MW318.45 g/mol
LogP3.19
Rot. Bonds3

About calcium;benzenesulfonic acid;hydride;prop-2-enylbenzene

calcium;benzenesulfonic acid;hydride;prop-2-enylbenzene (PubChem CID 174326701) has the molecular formula C15H18CaO3S and a molecular weight of 318.45 g/mol. Its IUPAC name is calcium;benzenesulfonic acid;hydride;prop-2-enylbenzene.

Molecular Properties

Compound Namecalcium;benzenesulfonic acid;hydride;prop-2-enylbenzene
PubChem CID174326701
Molecular FormulaC15H18CaO3S
Molecular Weight318.45 g/mol
Exact Mass318.06
IUPAC Namecalcium;benzenesulfonic acid;hydride;prop-2-enylbenzene
SMILESC=CCc1ccccc1.O=S(=O)(O)c1ccccc1.[Ca+2].[H-].[H-]
InChIInChI=1S/C9H10.C6H6O3S.Ca.2H/c1-2-6-9-7-4-3-5-8-9;7-10(8,9)6-4-2-1-3-5-6;;;/h2-5,7-8H,1,6H2;1-5H,(H,7,8,9);;;/q;;+2;2*-1
InChIKeyVEHFAUFHIFWWMW-UHFFFAOYSA-N
XLogP3.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 19098643
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CID 173198982
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CID 159998516
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CID 18989090
CID 173215164
CID 173215164
phosphane;prop-2-enylbenzene
CID 87328808
prop-2-enylbenzene;dihydrochloride
CID 174768742
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CID 87196622
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CID 173443660
formaldehyde;naphthalene-1-sulfonic acid;prop-2-enylbenzene
CID 174896906
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Frequently Asked Questions

What is the IUPAC name of calcium;benzenesulfonic acid;hydride;prop-2-enylbenzene?
The IUPAC name of calcium;benzenesulfonic acid;hydride;prop-2-enylbenzene (CID 174326701) is calcium;benzenesulfonic acid;hydride;prop-2-enylbenzene.
What is the SMILES notation for calcium;benzenesulfonic acid;hydride;prop-2-enylbenzene?
The canonical SMILES for calcium;benzenesulfonic acid;hydride;prop-2-enylbenzene is C=CCc1ccccc1.O=S(=O)(O)c1ccccc1.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;benzenesulfonic acid;hydride;prop-2-enylbenzene?
The InChIKey is VEHFAUFHIFWWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10.C6H6O3S.Ca.2H/c1-2-6-9-7-4-3-5-8-9;7-10(8,9)6-4-2-1-3-5-6;;;/h2-5,7-8H,1,6H2;1-5H,(H,7,8,9);;;/q;;+2;2*-1.
What are the key properties of calcium;benzenesulfonic acid;hydride;prop-2-enylbenzene?
calcium;benzenesulfonic acid;hydride;prop-2-enylbenzene has a molecular weight of 318.45 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;benzenesulfonic acid;hydride;prop-2-enylbenzene is sourced from PubChem (CID 174326701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).