calcium;2-butoxyethyl hydrogen sulfate;hydride

C6H16CaO5S — CID 173344418

IUPACcalcium;2-butoxyethyl hydrogen sulfate;hydride
SMILESCCCCOCCOS(=O)(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C6H14O5S.Ca.2H/c1-2-3-4-10-5-6-11-12(7,8)9;;;/h2-6H2,1H3,(H,7,8,9);;;/q;+2;2*-1
InChIKeyOBNYTIPLXNNNDC-UHFFFAOYSA-N
MW240.33 g/mol
LogP0.47
Rot. Bonds7

About calcium;2-butoxyethyl hydrogen sulfate;hydride

calcium;2-butoxyethyl hydrogen sulfate;hydride (PubChem CID 173344418) has the molecular formula C6H16CaO5S and a molecular weight of 240.33 g/mol. Its IUPAC name is calcium;2-butoxyethyl hydrogen sulfate;hydride.

Molecular Properties

Compound Namecalcium;2-butoxyethyl hydrogen sulfate;hydride
PubChem CID173344418
Molecular FormulaC6H16CaO5S
Molecular Weight240.33 g/mol
Exact Mass240.03
IUPAC Namecalcium;2-butoxyethyl hydrogen sulfate;hydride
SMILESCCCCOCCOS(=O)(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C6H14O5S.Ca.2H/c1-2-3-4-10-5-6-11-12(7,8)9;;;/h2-6H2,1H3,(H,7,8,9);;;/q;+2;2*-1
InChIKeyOBNYTIPLXNNNDC-UHFFFAOYSA-N
XLogP0.47
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-butoxyethoxy)ethoxy]ethyl hydrogen sulfate
CID 150612301
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 14151438
2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethyl hydrogen sulfate
CID 21351862
2-(2-octadecoxyethoxy)ethyl hydrogen sulfate
CID 100956617
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 11274827
sodium 2-dodecoxyethyl hydrogen sulfate
CID 23618880
CID 171000795
CID 171000795
4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butyl hydrogen sulfate
CID 87407743
butyl hydrogen sulfate;phosphane
CID 173112718
2-[2-(2-sulfooxyethoxymethyl)-3-tetradecoxy-2-(tetradecoxymethyl)propoxy]ethyl hydrogen sulfate
CID 90894715
2-[2,2-bis(dodecoxymethyl)-3-(2-sulfooxyethoxy)propoxy]ethyl hydrogen sulfate
CID 90831660
butyl hydrogen sulfate;ethoxyethane
CID 89261917

Frequently Asked Questions

What is the IUPAC name of calcium;2-butoxyethyl hydrogen sulfate;hydride?
The IUPAC name of calcium;2-butoxyethyl hydrogen sulfate;hydride (CID 173344418) is calcium;2-butoxyethyl hydrogen sulfate;hydride.
What is the SMILES notation for calcium;2-butoxyethyl hydrogen sulfate;hydride?
The canonical SMILES for calcium;2-butoxyethyl hydrogen sulfate;hydride is CCCCOCCOS(=O)(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;2-butoxyethyl hydrogen sulfate;hydride?
The InChIKey is OBNYTIPLXNNNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O5S.Ca.2H/c1-2-3-4-10-5-6-11-12(7,8)9;;;/h2-6H2,1H3,(H,7,8,9);;;/q;+2;2*-1.
What are the key properties of calcium;2-butoxyethyl hydrogen sulfate;hydride?
calcium;2-butoxyethyl hydrogen sulfate;hydride has a molecular weight of 240.33 g/mol, XLogP of 0.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-butoxyethyl hydrogen sulfate;hydride is sourced from PubChem (CID 173344418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).