sodium 1,6-dihydroxy-1,6-dioxohexane-2-sulfonate

C6H9NaO7S — CID 174982534

IUPACsodium 1,6-dihydroxy-1,6-dioxohexane-2-sulfonate
SMILESO=C(O)CCCC(C(=O)O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H10O7S.Na/c7-5(8)3-1-2-4(6(9)10)14(11,12)13;/h4H,1-3H2,(H,7,8)(H,9,10)(H,11,12,13);/q;+1/p-1
InChIKeyPVYADRJFLFMCEA-UHFFFAOYSA-M
MW248.19 g/mol
LogP-3.76
Rot. Bonds6

About sodium 1,6-dihydroxy-1,6-dioxohexane-2-sulfonate

sodium 1,6-dihydroxy-1,6-dioxohexane-2-sulfonate (PubChem CID 174982534) has the molecular formula C6H9NaO7S and a molecular weight of 248.19 g/mol. Its IUPAC name is sodium 1,6-dihydroxy-1,6-dioxohexane-2-sulfonate.

Molecular Properties

Compound Namesodium 1,6-dihydroxy-1,6-dioxohexane-2-sulfonate
PubChem CID174982534
Molecular FormulaC6H9NaO7S
Molecular Weight248.19 g/mol
Exact Mass248.00
IUPAC Namesodium 1,6-dihydroxy-1,6-dioxohexane-2-sulfonate
SMILESO=C(O)CCCC(C(=O)O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H10O7S.Na/c7-5(8)3-1-2-4(6(9)10)14(11,12)13;/h4H,1-3H2,(H,7,8)(H,9,10)(H,11,12,13);/q;+1/p-1
InChIKeyPVYADRJFLFMCEA-UHFFFAOYSA-M
XLogP-3.76
TPSA131.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 5-3.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dipotassium;hydride;2-sulfohexanedioic acid
CID 173413962
disodium;(2S)-2-aminopentanedioic acid;sulfate
CID 157119463
disodium;2-aminohexanedioic acid;hydride
CID 174674537
5-amino-5-sulfopentanoic acid
CID 174439740
5,5-dihydroxypentanoic acid
CID 57194054
5,5-dibromopentanoic acid
CID 54289064
hexane-1,2,3,6-tetracarboxylic acid
CID 57214817
2-[2-[bis(1,4-dicarboxybutyl)amino]ethyl-(1,4-dicarboxybutyl)amino]hexanedioic acid
CID 169227887
2-isocyanohexanedioic acid
CID 70674090
2-(bromomethyl)hexanedioic acid
CID 18533041
2-(3-hydroxypropyl)hexanedioic acid
CID 22731110
sodium 1-carboxyheptadecan-8-yl sulfate
CID 23668646

Frequently Asked Questions

What is the IUPAC name of sodium 1,6-dihydroxy-1,6-dioxohexane-2-sulfonate?
The IUPAC name of sodium 1,6-dihydroxy-1,6-dioxohexane-2-sulfonate (CID 174982534) is sodium 1,6-dihydroxy-1,6-dioxohexane-2-sulfonate.
What is the SMILES notation for sodium 1,6-dihydroxy-1,6-dioxohexane-2-sulfonate?
The canonical SMILES for sodium 1,6-dihydroxy-1,6-dioxohexane-2-sulfonate is O=C(O)CCCC(C(=O)O)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1,6-dihydroxy-1,6-dioxohexane-2-sulfonate?
The InChIKey is PVYADRJFLFMCEA-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O7S.Na/c7-5(8)3-1-2-4(6(9)10)14(11,12)13;/h4H,1-3H2,(H,7,8)(H,9,10)(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 1,6-dihydroxy-1,6-dioxohexane-2-sulfonate?
sodium 1,6-dihydroxy-1,6-dioxohexane-2-sulfonate has a molecular weight of 248.19 g/mol, XLogP of -3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,6-dihydroxy-1,6-dioxohexane-2-sulfonate is sourced from PubChem (CID 174982534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).