calcium;ethoxyethane;hydride;1-hydroxypropane-1-sulfonic acid

C7H20CaO5S — CID 174816191

IUPACcalcium;ethoxyethane;hydride;1-hydroxypropane-1-sulfonic acid
SMILESCCC(O)S(=O)(=O)O.CCOCC.[Ca+2].[H-].[H-]
InChIInChI=1S/C4H10O.C3H8O4S.Ca.2H/c1-3-5-4-2;1-2-3(4)8(5,6)7;;;/h3-4H2,1-2H3;3-4H,2H2,1H3,(H,5,6,7);;;/q;;+2;2*-1
InChIKeyPPARQZRLHNWCGW-UHFFFAOYSA-N
MW256.38 g/mol
LogP0.49
Rot. Bonds4

About calcium;ethoxyethane;hydride;1-hydroxypropane-1-sulfonic acid

calcium;ethoxyethane;hydride;1-hydroxypropane-1-sulfonic acid (PubChem CID 174816191) has the molecular formula C7H20CaO5S and a molecular weight of 256.38 g/mol. Its IUPAC name is calcium;ethoxyethane;hydride;1-hydroxypropane-1-sulfonic acid.

Molecular Properties

Compound Namecalcium;ethoxyethane;hydride;1-hydroxypropane-1-sulfonic acid
PubChem CID174816191
Molecular FormulaC7H20CaO5S
Molecular Weight256.38 g/mol
Exact Mass256.07
IUPAC Namecalcium;ethoxyethane;hydride;1-hydroxypropane-1-sulfonic acid
SMILESCCC(O)S(=O)(=O)O.CCOCC.[Ca+2].[H-].[H-]
InChIInChI=1S/C4H10O.C3H8O4S.Ca.2H/c1-3-5-4-2;1-2-3(4)8(5,6)7;;;/h3-4H2,1-2H3;3-4H,2H2,1H3,(H,5,6,7);;;/q;;+2;2*-1
InChIKeyPPARQZRLHNWCGW-UHFFFAOYSA-N
XLogP0.49
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.38
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;ethoxyethane;hydride;1-hydroxypropane-1-sulfonic acid
CID 174952019
(4S)-4-methylhexane-3-sulfonic acid
CID 118543691
4-methylhexane-3-sulfonic acid
CID 175310277
1,1,2-trihydroxypentane-3-sulfonic acid
CID 174997818
sodium;ethoxyethane;hydride;propane-1-sulfonic acid
CID 174886586
lithium;alumane;ethoxyethane;hydride
CID 173476606
calcium;sodium;ethoxyethane;hydride
CID 173354921
sodium;1,3-dihydroxypropane-1,3-disulfonic acid;hydride
CID 173490221
ethoxyethane;silylsulfonylsilane
CID 173255647
1-hydroxypentane-1-sulfonic acid
CID 3016389
3-ethoxypropane-1,2-disulfonic acid
CID 58983781
1-(2-ethoxyethoxy)propane-2-sulfonic acid
CID 150975987

Frequently Asked Questions

What is the IUPAC name of calcium;ethoxyethane;hydride;1-hydroxypropane-1-sulfonic acid?
The IUPAC name of calcium;ethoxyethane;hydride;1-hydroxypropane-1-sulfonic acid (CID 174816191) is calcium;ethoxyethane;hydride;1-hydroxypropane-1-sulfonic acid.
What is the SMILES notation for calcium;ethoxyethane;hydride;1-hydroxypropane-1-sulfonic acid?
The canonical SMILES for calcium;ethoxyethane;hydride;1-hydroxypropane-1-sulfonic acid is CCC(O)S(=O)(=O)O.CCOCC.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;ethoxyethane;hydride;1-hydroxypropane-1-sulfonic acid?
The InChIKey is PPARQZRLHNWCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O.C3H8O4S.Ca.2H/c1-3-5-4-2;1-2-3(4)8(5,6)7;;;/h3-4H2,1-2H3;3-4H,2H2,1H3,(H,5,6,7);;;/q;;+2;2*-1.
What are the key properties of calcium;ethoxyethane;hydride;1-hydroxypropane-1-sulfonic acid?
calcium;ethoxyethane;hydride;1-hydroxypropane-1-sulfonic acid has a molecular weight of 256.38 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;ethoxyethane;hydride;1-hydroxypropane-1-sulfonic acid is sourced from PubChem (CID 174816191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).