sodium 1-(1-hydroxypropan-2-yloxy)-4-propan-2-yloxybutane-2-sulfonate

C10H21NaO6S — CID 20700098

IUPACsodium 1-(1-hydroxypropan-2-yloxy)-4-propan-2-yloxybutane-2-sulfonate
SMILESCC(C)OCCC(COC(C)CO)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H22O6S.Na/c1-8(2)15-5-4-10(17(12,13)14)7-16-9(3)6-11;/h8-11H,4-7H2,1-3H3,(H,12,13,14);/q;+1/p-1
InChIKeyYIYABPIEOXSBLW-UHFFFAOYSA-M
MW292.33 g/mol
LogP-2.88
Rot. Bonds9

About sodium 1-(1-hydroxypropan-2-yloxy)-4-propan-2-yloxybutane-2-sulfonate

sodium 1-(1-hydroxypropan-2-yloxy)-4-propan-2-yloxybutane-2-sulfonate (PubChem CID 20700098) has the molecular formula C10H21NaO6S and a molecular weight of 292.33 g/mol. Its IUPAC name is sodium 1-(1-hydroxypropan-2-yloxy)-4-propan-2-yloxybutane-2-sulfonate.

Molecular Properties

Compound Namesodium 1-(1-hydroxypropan-2-yloxy)-4-propan-2-yloxybutane-2-sulfonate
PubChem CID20700098
Molecular FormulaC10H21NaO6S
Molecular Weight292.33 g/mol
Exact Mass292.10
IUPAC Namesodium 1-(1-hydroxypropan-2-yloxy)-4-propan-2-yloxybutane-2-sulfonate
SMILESCC(C)OCCC(COC(C)CO)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H22O6S.Na/c1-8(2)15-5-4-10(17(12,13)14)7-16-9(3)6-11;/h8-11H,4-7H2,1-3H3,(H,12,13,14);/q;+1/p-1
InChIKeyYIYABPIEOXSBLW-UHFFFAOYSA-M
XLogP-2.88
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 5-2.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-Propanesulfonic acid, 3-(1,3-dimethylbutoxy)-2-hydroxy-, sodium salt (1:1)
CID 23668624
Sodium 2,17-hydroxy-5,14-dimethyl-4,7,12,15-tetraoxaoctadecane-9-sulphonate
CID 90659501
1-Propanesulfonic acid, 3-butoxy-2-hydroxy-, sodium salt (1:1)
CID 23674486
1-Propanesulfonic acid, 3-(hexyloxy)-2-hydroxy-, sodium salt (1:1)
CID 23674487
3-Butoxy-2-hydroxypropane-1-sulfonic acid
CID 100902
2-(1-Hydroxy-3-propoxypropan-2-yl)oxyethanesulfonyl fluoride
CID 174468355
3-Butoxy-2-hydroxypropane-1-sulfonate
CID 18335816
2,3-Dihydroxypropane-1-sulfonic acid;ethoxyethane
CID 18381064
3-Ethoxy-2-hydroxypropane-1-sulfonate
CID 19833242
2-(1-Hydroxypropan-2-yloxy)ethanesulfonic acid
CID 19937035
[1-(2,3-Dihydroxypropoxy)-3-hydroxypropan-2-yl] propane-1-sulfonate
CID 20467264
Disodium;3-(2-hydroxybutoxy)-3-sulfinatopropane-1-sulfonate
CID 22890279

Frequently Asked Questions

What is the IUPAC name of sodium 1-(1-hydroxypropan-2-yloxy)-4-propan-2-yloxybutane-2-sulfonate?
The IUPAC name of sodium 1-(1-hydroxypropan-2-yloxy)-4-propan-2-yloxybutane-2-sulfonate (CID 20700098) is sodium 1-(1-hydroxypropan-2-yloxy)-4-propan-2-yloxybutane-2-sulfonate.
What is the SMILES notation for sodium 1-(1-hydroxypropan-2-yloxy)-4-propan-2-yloxybutane-2-sulfonate?
The canonical SMILES for sodium 1-(1-hydroxypropan-2-yloxy)-4-propan-2-yloxybutane-2-sulfonate is CC(C)OCCC(COC(C)CO)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-(1-hydroxypropan-2-yloxy)-4-propan-2-yloxybutane-2-sulfonate?
The InChIKey is YIYABPIEOXSBLW-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H22O6S.Na/c1-8(2)15-5-4-10(17(12,13)14)7-16-9(3)6-11;/h8-11H,4-7H2,1-3H3,(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium 1-(1-hydroxypropan-2-yloxy)-4-propan-2-yloxybutane-2-sulfonate?
sodium 1-(1-hydroxypropan-2-yloxy)-4-propan-2-yloxybutane-2-sulfonate has a molecular weight of 292.33 g/mol, XLogP of -2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(1-hydroxypropan-2-yloxy)-4-propan-2-yloxybutane-2-sulfonate is sourced from PubChem (CID 20700098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).