calcium;2-but-2-enylbenzenesulfonic acid;hydride

C10H14CaO3S — CID 174836322

IUPACcalcium;2-but-2-enylbenzenesulfonic acid;hydride
SMILESCC=CCc1ccccc1S(=O)(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C10H12O3S.Ca.2H/c1-2-3-6-9-7-4-5-8-10(9)14(11,12)13;;;/h2-5,7-8H,6H2,1H3,(H,11,12,13);;;/q;+2;2*-1
InChIKeyMAIMNYMPVNUXKO-UHFFFAOYSA-N
MW254.36 g/mol
LogP1.90
Rot. Bonds3

About calcium;2-but-2-enylbenzenesulfonic acid;hydride

calcium;2-but-2-enylbenzenesulfonic acid;hydride (PubChem CID 174836322) has the molecular formula C10H14CaO3S and a molecular weight of 254.36 g/mol. Its IUPAC name is calcium;2-but-2-enylbenzenesulfonic acid;hydride.

Molecular Properties

Compound Namecalcium;2-but-2-enylbenzenesulfonic acid;hydride
PubChem CID174836322
Molecular FormulaC10H14CaO3S
Molecular Weight254.36 g/mol
Exact Mass254.03
IUPAC Namecalcium;2-but-2-enylbenzenesulfonic acid;hydride
SMILESCC=CCc1ccccc1S(=O)(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C10H12O3S.Ca.2H/c1-2-3-6-9-7-4-5-8-10(9)14(11,12)13;;;/h2-5,7-8H,6H2,1H3,(H,11,12,13);;;/q;+2;2*-1
InChIKeyMAIMNYMPVNUXKO-UHFFFAOYSA-N
XLogP1.90
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 51.90
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

decakis(prop-1-ene);2-prop-2-enylbenzenesulfonic acid
CID 175179213
2-(2-aminoethyl)benzenesulfonic acid;hydrofluoride
CID 174558706
prop-2-enamide;2-prop-2-enylbenzenesulfonic acid
CID 175173653
calcium;hydride;2-octylbenzenesulfonic acid
CID 175405346
disodium bis(2-(2-sulfophenyl)acetate)
CID 141231735
2-(acetyloxymethyl)benzenesulfonic acid
CID 154193734
potassium;2-butylbenzenesulfonic acid;hydride
CID 173092606
hydroxy-oxo-sulfanylphosphanium;2-prop-2-enylbenzenesulfonic acid
CID 174439222
2-(fluoromethyl)benzenesulfonic acid;hydrochloride
CID 174958373
2-[(E)-but-2-enyl]benzoic acid
CID 11217549
2-[(E)-but-2-enyl]benzenethiol
CID 21159908
2-(2-hydroxyethylamino)ethanol;2-prop-2-enylbenzenesulfonic acid
CID 175295342

Frequently Asked Questions

What is the IUPAC name of calcium;2-but-2-enylbenzenesulfonic acid;hydride?
The IUPAC name of calcium;2-but-2-enylbenzenesulfonic acid;hydride (CID 174836322) is calcium;2-but-2-enylbenzenesulfonic acid;hydride.
What is the SMILES notation for calcium;2-but-2-enylbenzenesulfonic acid;hydride?
The canonical SMILES for calcium;2-but-2-enylbenzenesulfonic acid;hydride is CC=CCc1ccccc1S(=O)(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;2-but-2-enylbenzenesulfonic acid;hydride?
The InChIKey is MAIMNYMPVNUXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S.Ca.2H/c1-2-3-6-9-7-4-5-8-10(9)14(11,12)13;;;/h2-5,7-8H,6H2,1H3,(H,11,12,13);;;/q;+2;2*-1.
What are the key properties of calcium;2-but-2-enylbenzenesulfonic acid;hydride?
calcium;2-but-2-enylbenzenesulfonic acid;hydride has a molecular weight of 254.36 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-but-2-enylbenzenesulfonic acid;hydride is sourced from PubChem (CID 174836322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).