disodium;1-chlorobutan-1-ol;hydrogen sulfate;chloride

C4H10Cl2Na2O5S — CID 158223415

IUPACdisodium;1-chlorobutan-1-ol;hydrogen sulfate;chloride
SMILESCCCC(O)Cl.O=S(=O)([O-])O.[Cl-].[Na+].[Na+]
InChIInChI=1S/C4H9ClO.ClH.2Na.H2O4S/c1-2-3-4(5)6;;;;1-5(2,3)4/h4,6H,2-3H2,1H3;1H;;;(H2,1,2,3,4)/q;;2*+1;/p-2
InChIKeyGDNBISXGUFFVBA-UHFFFAOYSA-L
MW287.07 g/mol
LogP-8.64
Rot. Bonds2

About disodium;1-chlorobutan-1-ol;hydrogen sulfate;chloride

disodium;1-chlorobutan-1-ol;hydrogen sulfate;chloride (PubChem CID 158223415) has the molecular formula C4H10Cl2Na2O5S and a molecular weight of 287.07 g/mol. Its IUPAC name is disodium;1-chlorobutan-1-ol;hydrogen sulfate;chloride.

Molecular Properties

Compound Namedisodium;1-chlorobutan-1-ol;hydrogen sulfate;chloride
PubChem CID158223415
Molecular FormulaC4H10Cl2Na2O5S
Molecular Weight287.07 g/mol
Exact Mass285.94
IUPAC Namedisodium;1-chlorobutan-1-ol;hydrogen sulfate;chloride
SMILESCCCC(O)Cl.O=S(=O)([O-])O.[Cl-].[Na+].[Na+]
InChIInChI=1S/C4H9ClO.ClH.2Na.H2O4S/c1-2-3-4(5)6;;;;1-5(2,3)4/h4,6H,2-3H2,1H3;1H;;;(H2,1,2,3,4)/q;;2*+1;/p-2
InChIKeyGDNBISXGUFFVBA-UHFFFAOYSA-L
XLogP-8.64
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.07
LogP ≤ 5-8.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;1-chlorobutan-1-ol;hydrogen sulfate;chloride?
The IUPAC name of disodium;1-chlorobutan-1-ol;hydrogen sulfate;chloride (CID 158223415) is disodium;1-chlorobutan-1-ol;hydrogen sulfate;chloride.
What is the SMILES notation for disodium;1-chlorobutan-1-ol;hydrogen sulfate;chloride?
The canonical SMILES for disodium;1-chlorobutan-1-ol;hydrogen sulfate;chloride is CCCC(O)Cl.O=S(=O)([O-])O.[Cl-].[Na+].[Na+].
What is the InChIKey of disodium;1-chlorobutan-1-ol;hydrogen sulfate;chloride?
The InChIKey is GDNBISXGUFFVBA-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H9ClO.ClH.2Na.H2O4S/c1-2-3-4(5)6;;;;1-5(2,3)4/h4,6H,2-3H2,1H3;1H;;;(H2,1,2,3,4)/q;;2*+1;/p-2.
What are the key properties of disodium;1-chlorobutan-1-ol;hydrogen sulfate;chloride?
disodium;1-chlorobutan-1-ol;hydrogen sulfate;chloride has a molecular weight of 287.07 g/mol, XLogP of -8.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-chlorobutan-1-ol;hydrogen sulfate;chloride is sourced from PubChem (CID 158223415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).