(E)-2-perchloryloxybut-2-enedioic acid

C4H3ClO8 — CID 142671444

IUPAC(E)-2-perchloryloxybut-2-enedioic acid
SMILESO=C(O)/C=C(/O[Cl+3]([O-])([O-])[O-])C(=O)O
InChIInChI=1S/C4H3ClO8/c6-3(7)1-2(4(8)9)13-5(10,11)12/h1H,(H,6,7)(H,8,9)/b2-1+
InChIKeyJNLPLZWMXMSVIP-OWOJBTEDSA-N
MW214.51 g/mol
LogP-4.05
Rot. Bonds4

About (E)-2-perchloryloxybut-2-enedioic acid

(E)-2-perchloryloxybut-2-enedioic acid (PubChem CID 142671444) has the molecular formula C4H3ClO8 and a molecular weight of 214.51 g/mol. Its IUPAC name is (E)-2-perchloryloxybut-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-perchloryloxybut-2-enedioic acid
PubChem CID142671444
Molecular FormulaC4H3ClO8
Molecular Weight214.51 g/mol
Exact Mass213.95
IUPAC Name(E)-2-perchloryloxybut-2-enedioic acid
SMILESO=C(O)/C=C(/O[Cl+3]([O-])([O-])[O-])C(=O)O
InChIInChI=1S/C4H3ClO8/c6-3(7)1-2(4(8)9)13-5(10,11)12/h1H,(H,6,7)(H,8,9)/b2-1+
InChIKeyJNLPLZWMXMSVIP-OWOJBTEDSA-N
XLogP-4.05
TPSA153.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.51
LogP ≤ 5-4.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

perchloryl hydrogen carbonate
CID 87058873
2-[(2-methylpropan-2-yl)oxy]but-2-enedioic acid
CID 73457546
(Z)-2-(2-sulfanylethoxy)but-2-enedioic acid
CID 87586983
2-prop-2-enylperoxybut-2-enedioic acid
CID 173197280
2-(2-ethoxyethoxy)but-2-enedioic acid
CID 173452193
(E)-2-(4-chlorophenoxy)but-2-enedioic acid
CID 5383727
2-butylperoxybut-2-enedioic acid
CID 54529508
(Z)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid;(E)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid
CID 175803273
azane;(Z)-2-(hydroxymethyl)but-2-enedioic acid
CID 173371480
(E)-2-sulfanylbut-2-enedioic acid
CID 6441795
perchloric acid;2,2,2-trifluoroacetic acid
CID 87947890
sodium;(E)-2-acetylbut-2-enedioic acid;hydride
CID 175067116

Frequently Asked Questions

What is the IUPAC name of (E)-2-perchloryloxybut-2-enedioic acid?
The IUPAC name of (E)-2-perchloryloxybut-2-enedioic acid (CID 142671444) is (E)-2-perchloryloxybut-2-enedioic acid.
What is the SMILES notation for (E)-2-perchloryloxybut-2-enedioic acid?
The canonical SMILES for (E)-2-perchloryloxybut-2-enedioic acid is O=C(O)/C=C(/O[Cl+3]([O-])([O-])[O-])C(=O)O.
What is the InChIKey of (E)-2-perchloryloxybut-2-enedioic acid?
The InChIKey is JNLPLZWMXMSVIP-OWOJBTEDSA-N. The full InChI is InChI=1S/C4H3ClO8/c6-3(7)1-2(4(8)9)13-5(10,11)12/h1H,(H,6,7)(H,8,9)/b2-1+.
What are the key properties of (E)-2-perchloryloxybut-2-enedioic acid?
(E)-2-perchloryloxybut-2-enedioic acid has a molecular weight of 214.51 g/mol, XLogP of -4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-perchloryloxybut-2-enedioic acid is sourced from PubChem (CID 142671444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).