sodium 2-propylsulfonylacetate

C5H9NaO4S — CID 88750537

IUPACsodium 2-propylsulfonylacetate
SMILESCCCS(=O)(=O)CC(=O)[O-].[Na+]
InChIInChI=1S/C5H10O4S.Na/c1-2-3-10(8,9)4-5(6)7;/h2-4H2,1H3,(H,6,7);/q;+1/p-1
InChIKeyOHBSKHJOPVRAON-UHFFFAOYSA-M
MW188.18 g/mol
LogP-4.43
Rot. Bonds4

About sodium 2-propylsulfonylacetate

sodium 2-propylsulfonylacetate (PubChem CID 88750537) has the molecular formula C5H9NaO4S and a molecular weight of 188.18 g/mol. Its IUPAC name is sodium 2-propylsulfonylacetate.

Molecular Properties

Compound Namesodium 2-propylsulfonylacetate
PubChem CID88750537
Molecular FormulaC5H9NaO4S
Molecular Weight188.18 g/mol
Exact Mass188.01
IUPAC Namesodium 2-propylsulfonylacetate
SMILESCCCS(=O)(=O)CC(=O)[O-].[Na+]
InChIInChI=1S/C5H10O4S.Na/c1-2-3-10(8,9)4-5(6)7;/h2-4H2,1H3,(H,6,7);/q;+1/p-1
InChIKeyOHBSKHJOPVRAON-UHFFFAOYSA-M
XLogP-4.43
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-4.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-propylsulfonylpropane
CID 11709
ethyl 2-propylsulfonylacetate
CID 21245347
N-propyl-2-propylsulfonylacetamide
CID 86989509
1-methoxy-3-propylsulfonylpropan-2-one
CID 107511600
sodium 2-dodecoxysulfonylacetate
CID 23719514
trisodium;propanoate
CID 86625665
azanium 3-hexylsulfonylpropanoate
CID 15622856
disodium;butanedioate;hexane-1-sulfonic acid
CID 174262776
N'-hydroxy-2-propylsulfonylethanimidamide
CID 86311128
lithium;sodium;bis(octadecanoate)
CID 159275770
methanesulfonate;propanoate
CID 20534691
silver butanoate
CID 14944495

Frequently Asked Questions

What is the IUPAC name of sodium 2-propylsulfonylacetate?
The IUPAC name of sodium 2-propylsulfonylacetate (CID 88750537) is sodium 2-propylsulfonylacetate.
What is the SMILES notation for sodium 2-propylsulfonylacetate?
The canonical SMILES for sodium 2-propylsulfonylacetate is CCCS(=O)(=O)CC(=O)[O-].[Na+].
What is the InChIKey of sodium 2-propylsulfonylacetate?
The InChIKey is OHBSKHJOPVRAON-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10O4S.Na/c1-2-3-10(8,9)4-5(6)7;/h2-4H2,1H3,(H,6,7);/q;+1/p-1.
What are the key properties of sodium 2-propylsulfonylacetate?
sodium 2-propylsulfonylacetate has a molecular weight of 188.18 g/mol, XLogP of -4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-propylsulfonylacetate is sourced from PubChem (CID 88750537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).