(Z)-but-2-enedioic acid;methanesulfonic acid;phosphoric acid;hydrochloride

C5H12ClO11PS — CID 157270129

IUPAC(Z)-but-2-enedioic acid;methanesulfonic acid;phosphoric acid;hydrochloride
SMILESCS(=O)(=O)O.Cl.O=C(O)/C=C\C(=O)O.O=P(O)(O)O
InChIInChI=1S/C4H4O4.CH4O3S.ClH.H3O4P/c5-3(6)1-2-4(7)8;1-5(2,3)4;;1-5(2,3)4/h1-2H,(H,5,6)(H,7,8);1H3,(H,2,3,4);1H;(H3,1,2,3,4)/b2-1-;;;
InChIKeyAYLAUQNOWYVDAI-GRHBHMESSA-N
MW346.63 g/mol
LogP-1.29
Rot. Bonds2

About (Z)-but-2-enedioic acid;methanesulfonic acid;phosphoric acid;hydrochloride

(Z)-but-2-enedioic acid;methanesulfonic acid;phosphoric acid;hydrochloride (PubChem CID 157270129) has the molecular formula C5H12ClO11PS and a molecular weight of 346.63 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;methanesulfonic acid;phosphoric acid;hydrochloride.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;methanesulfonic acid;phosphoric acid;hydrochloride
PubChem CID157270129
Molecular FormulaC5H12ClO11PS
Molecular Weight346.63 g/mol
Exact Mass345.95
IUPAC Name(Z)-but-2-enedioic acid;methanesulfonic acid;phosphoric acid;hydrochloride
SMILESCS(=O)(=O)O.Cl.O=C(O)/C=C\C(=O)O.O=P(O)(O)O
InChIInChI=1S/C4H4O4.CH4O3S.ClH.H3O4P/c5-3(6)1-2-4(7)8;1-5(2,3)4;;1-5(2,3)4/h1-2H,(H,5,6)(H,7,8);1H3,(H,2,3,4);1H;(H3,1,2,3,4)/b2-1-;;;
InChIKeyAYLAUQNOWYVDAI-GRHBHMESSA-N
XLogP-1.29
TPSA206.73 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.63
LogP ≤ 5-1.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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(Z)-but-2-enedioic acid;phosphono dihydrogen phosphate
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CID 174842184
heptadecakis((E)-but-2-enedioic acid);oxalic acid;hexahydrochloride
CID 174434275
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CID 140967673
(Z)-but-2-enedioic acid;silver
CID 11002022
(Z)-but-2-enedioic acid;neodymium
CID 87072249
(E)-but-2-enedioic acid;iron
CID 5478817
(Z)-but-2-enedioic acid;manganese
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CID 87073039
CID 87073039

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;methanesulfonic acid;phosphoric acid;hydrochloride?
The IUPAC name of (Z)-but-2-enedioic acid;methanesulfonic acid;phosphoric acid;hydrochloride (CID 157270129) is (Z)-but-2-enedioic acid;methanesulfonic acid;phosphoric acid;hydrochloride.
What is the SMILES notation for (Z)-but-2-enedioic acid;methanesulfonic acid;phosphoric acid;hydrochloride?
The canonical SMILES for (Z)-but-2-enedioic acid;methanesulfonic acid;phosphoric acid;hydrochloride is CS(=O)(=O)O.Cl.O=C(O)/C=C\C(=O)O.O=P(O)(O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;methanesulfonic acid;phosphoric acid;hydrochloride?
The InChIKey is AYLAUQNOWYVDAI-GRHBHMESSA-N. The full InChI is InChI=1S/C4H4O4.CH4O3S.ClH.H3O4P/c5-3(6)1-2-4(7)8;1-5(2,3)4;;1-5(2,3)4/h1-2H,(H,5,6)(H,7,8);1H3,(H,2,3,4);1H;(H3,1,2,3,4)/b2-1-;;;.
What are the key properties of (Z)-but-2-enedioic acid;methanesulfonic acid;phosphoric acid;hydrochloride?
(Z)-but-2-enedioic acid;methanesulfonic acid;phosphoric acid;hydrochloride has a molecular weight of 346.63 g/mol, XLogP of -1.29, 2 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;methanesulfonic acid;phosphoric acid;hydrochloride is sourced from PubChem (CID 157270129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).