sodium 2-propanoyloxyethanesulfonate

C5H9NaO5S — CID 172853744

IUPACsodium 2-propanoyloxyethanesulfonate
SMILESCCC(=O)OCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H10O5S.Na/c1-2-5(6)10-3-4-11(7,8)9;/h2-4H2,1H3,(H,7,8,9);/q;+1/p-1
InChIKeyYKNVHONQDIBBIU-UHFFFAOYSA-M
MW204.18 g/mol
LogP-3.51
Rot. Bonds4

About sodium 2-propanoyloxyethanesulfonate

sodium 2-propanoyloxyethanesulfonate (PubChem CID 172853744) has the molecular formula C5H9NaO5S and a molecular weight of 204.18 g/mol. Its IUPAC name is sodium 2-propanoyloxyethanesulfonate.

Molecular Properties

Compound Namesodium 2-propanoyloxyethanesulfonate
PubChem CID172853744
Molecular FormulaC5H9NaO5S
Molecular Weight204.18 g/mol
Exact Mass204.01
IUPAC Namesodium 2-propanoyloxyethanesulfonate
SMILESCCC(=O)OCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H10O5S.Na/c1-2-5(6)10-3-4-11(7,8)9;/h2-4H2,1H3,(H,7,8,9);/q;+1/p-1
InChIKeyYKNVHONQDIBBIU-UHFFFAOYSA-M
XLogP-3.51
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-3.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-propanoyloxypropane-1-sulfonate;rubidium(1+)
CID 158823574
2-(trifluoromethylsulfonyl)ethyl propanoate
CID 174567450
2-(2,2-dimethylbutanoyloxy)ethanesulfonate
CID 59639215
sodium 2-prop-2-enoyloxyethanesulfonate
CID 23682460
14-propanoyloxytetradecyl propanoate
CID 100931915
2-[2-[2-(2-propanoyloxyethoxy)ethoxy]ethoxy]ethyl propanoate
CID 87481595
2-acetyloxyethanesulfonate;adamantane
CID 90789573
sodium 5-ethoxy-5-oxopentane-1-sulfonate
CID 23703548
CID 172853862
CID 172853862
4-octanoyloxybutane-1-sulfonate
CID 140615813
2-aminoethyl propanoate;zinc
CID 175266115
2-tellanylethyl propanoate
CID 174440561

Frequently Asked Questions

What is the IUPAC name of sodium 2-propanoyloxyethanesulfonate?
The IUPAC name of sodium 2-propanoyloxyethanesulfonate (CID 172853744) is sodium 2-propanoyloxyethanesulfonate.
What is the SMILES notation for sodium 2-propanoyloxyethanesulfonate?
The canonical SMILES for sodium 2-propanoyloxyethanesulfonate is CCC(=O)OCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-propanoyloxyethanesulfonate?
The InChIKey is YKNVHONQDIBBIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10O5S.Na/c1-2-5(6)10-3-4-11(7,8)9;/h2-4H2,1H3,(H,7,8,9);/q;+1/p-1.
What are the key properties of sodium 2-propanoyloxyethanesulfonate?
sodium 2-propanoyloxyethanesulfonate has a molecular weight of 204.18 g/mol, XLogP of -3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-propanoyloxyethanesulfonate is sourced from PubChem (CID 172853744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).