CID 173193420

C6H12Na2O11S2 — CID 173193420

IUPAC—
SMILESO=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO.O=S([O-])S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C6H12O6.2Na.H2O5S2/c7-1-3(9)5(11)6(12)4(10)2-8;;;1-6(2)7(3,4)5/h3,5-9,11-12H,1-2H2;;;(H,1,2)(H,3,4,5)/q;2*+1;/p-2/t3-,5-,6-;;;/m1.../s1
InChIKeyLFDQLMZEPGZXPK-PWVOXRODSA-L
MW370.27 g/mol
LogP-11.04
Rot. Bonds6

About CID 173193420

CID 173193420 (PubChem CID 173193420) has the molecular formula C6H12Na2O11S2 and a molecular weight of 370.27 g/mol.

Molecular Properties

Compound NameCID 173193420
PubChem CID173193420
Molecular FormulaC6H12Na2O11S2
Molecular Weight370.27 g/mol
Exact Mass369.96
IUPAC Name—
SMILESO=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO.O=S([O-])S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C6H12O6.2Na.H2O5S2/c7-1-3(9)5(11)6(12)4(10)2-8;;;1-6(2)7(3,4)5/h3,5-9,11-12H,1-2H2;;;(H,1,2)(H,3,4,5)/q;2*+1;/p-2/t3-,5-,6-;;;/m1.../s1
InChIKeyLFDQLMZEPGZXPK-PWVOXRODSA-L
XLogP-11.04
TPSA215.55 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.27
LogP ≤ 5-11.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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

1,3,4,5,6-pentahydroxyhexan-2-one
CID 174437869
(3S,4R,5R)-1,3,4,5,6-pentahydroxy(2,5-13C2)hexan-2-one
CID 131873541
iron(3+);bis((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one)
CID 157392156
azane;1,3,4,5,6-pentahydroxyhexan-2-one
CID 22315777
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87261503
(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;zirconium(4+);tetraacetate
CID 22810842
carbamic acid;1,3,4,5,6-pentahydroxyhexan-2-one
CID 174808782
guanidine;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87184988
sodium [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] sulfate
CID 87134639
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87376223
bis(2,3,4,5,6-pentahydroxyhexanal);1,3,4,5,6-pentahydroxyhexan-2-one
CID 174367583
(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;prop-2-enamide
CID 87643874

Frequently Asked Questions

What is the IUPAC name of CID 173193420?
The IUPAC name of CID 173193420 (CID 173193420) is not available.
What is the SMILES notation for CID 173193420?
The canonical SMILES for CID 173193420 is O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO.O=S([O-])S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of CID 173193420?
The InChIKey is LFDQLMZEPGZXPK-PWVOXRODSA-L. The full InChI is InChI=1S/C6H12O6.2Na.H2O5S2/c7-1-3(9)5(11)6(12)4(10)2-8;;;1-6(2)7(3,4)5/h3,5-9,11-12H,1-2H2;;;(H,1,2)(H,3,4,5)/q;2*+1;/p-2/t3-,5-,6-;;;/m1.../s1.
What are the key properties of CID 173193420?
CID 173193420 has a molecular weight of 370.27 g/mol, XLogP of -11.04, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173193420 is sourced from PubChem (CID 173193420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).