CID 174911506

C6H10Na2O15S3 — CID 174911506

IUPAC—
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)O.O=S(=O)(O)O.O=S(O)S(=O)O.[Na+].[Na+]
InChIInChI=1S/C6H8O7.2Na.H2O4S2.H2O4S/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;1-5(2)6(3)4;1-5(2,3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;(H,1,2)(H,3,4);(H2,1,2,3,4)/q;2*+1;;/p-2
InChIKeyFKBJCRDVZFGLRJ-UHFFFAOYSA-L
MW464.31 g/mol
LogP-11.22
Rot. Bonds6

About CID 174911506

CID 174911506 (PubChem CID 174911506) has the molecular formula C6H10Na2O15S3 and a molecular weight of 464.31 g/mol.

Molecular Properties

Compound NameCID 174911506
PubChem CID174911506
Molecular FormulaC6H10Na2O15S3
Molecular Weight464.31 g/mol
Exact Mass463.90
IUPAC Name—
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)O.O=S(=O)(O)O.O=S(O)S(=O)O.[Na+].[Na+]
InChIInChI=1S/C6H8O7.2Na.H2O4S2.H2O4S/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;1-5(2)6(3)4;1-5(2,3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;(H,1,2)(H,3,4);(H2,1,2,3,4)/q;2*+1;;/p-2
InChIKeyFKBJCRDVZFGLRJ-UHFFFAOYSA-L
XLogP-11.22
TPSA286.99 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.31
LogP ≤ 5-11.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

lithium;silver;3-carboxy-3-hydroxypentanedioate
CID 87575243
disodium;carbonic acid;3-carboxy-3-hydroxypentanedioate
CID 173139315
tetrasodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;sulfuric acid;dihydrate
CID 157407600
3-carboxy-3-hydroxypentanedioate;strontium-87(2+)
CID 172866726
trisodium;carbonic acid;2-hydroxypropane-1,2,3-tricarboxylate;sulfuric acid
CID 172801344
calcium;sodium;3-carboxy-3-hydroxypentanedioate;chloride;hydrochloride
CID 172823091
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 23689315
aluminum;3-carboxy-3-hydroxypentanedioate;chloride
CID 88516210
dicalcium;3-carboxy-3-hydroxypentanedioate;carbonate
CID 158635145
gallium;3-carboxy-3-hydroxypentanedioate;hydroxide
CID 6711621
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate
CID 173301811
potassium;sodium;acetic acid;3-carboxy-3-hydroxypentanedioate
CID 173437587

Frequently Asked Questions

What is the IUPAC name of CID 174911506?
The IUPAC name of CID 174911506 (CID 174911506) is not available.
What is the SMILES notation for CID 174911506?
The canonical SMILES for CID 174911506 is O=C([O-])CC(O)(CC(=O)[O-])C(=O)O.O=S(=O)(O)O.O=S(O)S(=O)O.[Na+].[Na+].
What is the InChIKey of CID 174911506?
The InChIKey is FKBJCRDVZFGLRJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H8O7.2Na.H2O4S2.H2O4S/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;1-5(2)6(3)4;1-5(2,3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;(H,1,2)(H,3,4);(H2,1,2,3,4)/q;2*+1;;/p-2.
What are the key properties of CID 174911506?
CID 174911506 has a molecular weight of 464.31 g/mol, XLogP of -11.22, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174911506 is sourced from PubChem (CID 174911506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).