butanedioic acid;cobalt(2+);2-sulfobutanedioate

C8H10CoO11S — CID 174521717

IUPACbutanedioic acid;cobalt(2+);2-sulfobutanedioate
SMILESO=C(O)CCC(=O)O.O=C([O-])CC(C(=O)[O-])S(=O)(=O)O.[Co+2]
InChIInChI=1S/C4H6O7S.C4H6O4.Co/c5-3(6)1-2(4(7)8)12(9,10)11;5-3(6)1-2-4(7)8;/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);1-2H2,(H,5,6)(H,7,8);/q;;+2/p-2
InChIKeyANUDYMVJMGGVEP-UHFFFAOYSA-L
MW373.16 g/mol
LogP-3.93
Rot. Bonds7

About butanedioic acid;cobalt(2+);2-sulfobutanedioate

butanedioic acid;cobalt(2+);2-sulfobutanedioate (PubChem CID 174521717) has the molecular formula C8H10CoO11S and a molecular weight of 373.16 g/mol. Its IUPAC name is butanedioic acid;cobalt(2+);2-sulfobutanedioate.

Molecular Properties

Compound Namebutanedioic acid;cobalt(2+);2-sulfobutanedioate
PubChem CID174521717
Molecular FormulaC8H10CoO11S
Molecular Weight373.16 g/mol
Exact Mass372.93
IUPAC Namebutanedioic acid;cobalt(2+);2-sulfobutanedioate
SMILESO=C(O)CCC(=O)O.O=C([O-])CC(C(=O)[O-])S(=O)(=O)O.[Co+2]
InChIInChI=1S/C4H6O7S.C4H6O4.Co/c5-3(6)1-2(4(7)8)12(9,10)11;5-3(6)1-2-4(7)8;/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);1-2H2,(H,5,6)(H,7,8);/q;;+2/p-2
InChIKeyANUDYMVJMGGVEP-UHFFFAOYSA-L
XLogP-3.93
TPSA209.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.16
LogP ≤ 5-3.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 20502016
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CID 87989144
butanedioic acid;sulfane;sulfuric acid
CID 172824960
dipotassium;hydride;2-sulfohexanedioic acid
CID 173413962
disodium;2-(2-hydroxyethoxy)ethanol;(Z)-12-hydroxyoctadec-9-enoic acid;2-sulfobutanedioate
CID 175578836
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CID 87187855

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;cobalt(2+);2-sulfobutanedioate?
The IUPAC name of butanedioic acid;cobalt(2+);2-sulfobutanedioate (CID 174521717) is butanedioic acid;cobalt(2+);2-sulfobutanedioate.
What is the SMILES notation for butanedioic acid;cobalt(2+);2-sulfobutanedioate?
The canonical SMILES for butanedioic acid;cobalt(2+);2-sulfobutanedioate is O=C(O)CCC(=O)O.O=C([O-])CC(C(=O)[O-])S(=O)(=O)O.[Co+2].
What is the InChIKey of butanedioic acid;cobalt(2+);2-sulfobutanedioate?
The InChIKey is ANUDYMVJMGGVEP-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H6O7S.C4H6O4.Co/c5-3(6)1-2(4(7)8)12(9,10)11;5-3(6)1-2-4(7)8;/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);1-2H2,(H,5,6)(H,7,8);/q;;+2/p-2.
What are the key properties of butanedioic acid;cobalt(2+);2-sulfobutanedioate?
butanedioic acid;cobalt(2+);2-sulfobutanedioate has a molecular weight of 373.16 g/mol, XLogP of -3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;cobalt(2+);2-sulfobutanedioate is sourced from PubChem (CID 174521717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).