calcium;2-but-3-en-2-ylbenzenesulfonic acid;hydride

C10H14CaO3S — CID 174836323

IUPACcalcium;2-but-3-en-2-ylbenzenesulfonic acid;hydride
SMILESC=CC(C)c1ccccc1S(=O)(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C10H12O3S.Ca.2H/c1-3-8(2)9-6-4-5-7-10(9)14(11,12)13;;;/h3-8H,1H2,2H3,(H,11,12,13);;;/q;+2;2*-1
InChIKeyJRSRPHOWKOHLAQ-UHFFFAOYSA-N
MW254.36 g/mol
LogP2.07
Rot. Bonds3

About calcium;2-but-3-en-2-ylbenzenesulfonic acid;hydride

calcium;2-but-3-en-2-ylbenzenesulfonic acid;hydride (PubChem CID 174836323) has the molecular formula C10H14CaO3S and a molecular weight of 254.36 g/mol. Its IUPAC name is calcium;2-but-3-en-2-ylbenzenesulfonic acid;hydride.

Molecular Properties

Compound Namecalcium;2-but-3-en-2-ylbenzenesulfonic acid;hydride
PubChem CID174836323
Molecular FormulaC10H14CaO3S
Molecular Weight254.36 g/mol
Exact Mass254.03
IUPAC Namecalcium;2-but-3-en-2-ylbenzenesulfonic acid;hydride
SMILESC=CC(C)c1ccccc1S(=O)(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C10H12O3S.Ca.2H/c1-3-8(2)9-6-4-5-7-10(9)14(11,12)13;;;/h3-8H,1H2,2H3,(H,11,12,13);;;/q;+2;2*-1
InChIKeyJRSRPHOWKOHLAQ-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
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

2-propan-2-ylbenzenesulfonic acid;toluene
CID 159050297
3-but-3-en-2-yloxybut-1-ene;2-hydroxybenzenesulfonic acid
CID 174539210
lithium;2-ethenylbenzenesulfonic acid;hydride
CID 173052957
3-propan-2-ylbenzene-1,2-disulfonic acid
CID 21149752
2-methylbenzenesulfonic acid;prop-1-ene
CID 174326125
2-ethenylbenzenesulfonic acid
CID 161490655
ethane;2-methylbenzenesulfonic acid;prop-1-ene
CID 144520468
4-methylmorpholine;2-propan-2-ylbenzenesulfonic acid
CID 19828064
(2-but-3-en-2-ylphenyl)-methylcarbamic acid
CID 70538258
calcium;hydride;2-methoxysulfonylbenzenesulfonic acid
CID 175368387
2-methylbenzenesulfonic acid
CID 6925
decakis(prop-1-ene);2-prop-2-enylbenzenesulfonic acid
CID 175179213

Frequently Asked Questions

What is the IUPAC name of calcium;2-but-3-en-2-ylbenzenesulfonic acid;hydride?
The IUPAC name of calcium;2-but-3-en-2-ylbenzenesulfonic acid;hydride (CID 174836323) is calcium;2-but-3-en-2-ylbenzenesulfonic acid;hydride.
What is the SMILES notation for calcium;2-but-3-en-2-ylbenzenesulfonic acid;hydride?
The canonical SMILES for calcium;2-but-3-en-2-ylbenzenesulfonic acid;hydride is C=CC(C)c1ccccc1S(=O)(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;2-but-3-en-2-ylbenzenesulfonic acid;hydride?
The InChIKey is JRSRPHOWKOHLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S.Ca.2H/c1-3-8(2)9-6-4-5-7-10(9)14(11,12)13;;;/h3-8H,1H2,2H3,(H,11,12,13);;;/q;+2;2*-1.
What are the key properties of calcium;2-but-3-en-2-ylbenzenesulfonic acid;hydride?
calcium;2-but-3-en-2-ylbenzenesulfonic acid;hydride has a molecular weight of 254.36 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-but-3-en-2-ylbenzenesulfonic acid;hydride is sourced from PubChem (CID 174836323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).