4-oxo-4-(2-sulfoethoxy)butanoic acid

C6H10O7S — CID 129061829

IUPAC4-oxo-4-(2-sulfoethoxy)butanoic acid
SMILESO=C(O)CCC(=O)OCCS(=O)(=O)O
InChIInChI=1S/C6H10O7S/c7-5(8)1-2-6(9)13-3-4-14(10,11)12/h1-4H2,(H,7,8)(H,10,11,12)
InChIKeyVZFCPYONFUEDND-UHFFFAOYSA-N
MW226.21 g/mol
LogP-0.72
Rot. Bonds6

About 4-oxo-4-(2-sulfoethoxy)butanoic acid

4-oxo-4-(2-sulfoethoxy)butanoic acid (PubChem CID 129061829) has the molecular formula C6H10O7S and a molecular weight of 226.21 g/mol. Its IUPAC name is 4-oxo-4-(2-sulfoethoxy)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(2-sulfoethoxy)butanoic acid
PubChem CID129061829
Molecular FormulaC6H10O7S
Molecular Weight226.21 g/mol
Exact Mass226.01
IUPAC Name4-oxo-4-(2-sulfoethoxy)butanoic acid
SMILESO=C(O)CCC(=O)OCCS(=O)(=O)O
InChIInChI=1S/C6H10O7S/c7-5(8)1-2-6(9)13-3-4-14(10,11)12/h1-4H2,(H,7,8)(H,10,11,12)
InChIKeyVZFCPYONFUEDND-UHFFFAOYSA-N
XLogP-0.72
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.21
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 172745867
CID 172745867
2-(2-hydroxyacetyl)oxyethanesulfonic acid
CID 148547139
2-triacontanoyloxyethanesulfonic acid
CID 134380222
4-(2-bromoethoxy)-4-oxobutanoic acid
CID 3289614
2-(10-methylundecanoyloxy)ethanesulfonic acid
CID 160680621
4-[2-[bis[2-(3-carboxypropanoyloxy)ethyl]amino]ethoxy]-4-oxobutanoic acid
CID 59383186
6-[4-[4-[4-[4-[4-(3-carboxypropanoyloxy)butoxy]-4-oxobutanoyl]oxybutoxy]-4-oxobutanoyl]oxybutoxy]-6-oxohexanoic acid
CID 101096929
butanedioic acid;2-butoxyethanesulfonic acid
CID 88661040
CID 172829845
CID 172829845
4-[4-[2-(3-carboxypropanoyloxy)ethoxy]butoxy]-4-oxobutanoic acid
CID 89178356
4,7,10-trioxo-10-propoxydecanoic acid
CID 171812986
sodium;hydride;4-oxo-4-prop-2-enoxybutanoic acid;prop-2-ene-1-sulfonic acid
CID 175217911

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(2-sulfoethoxy)butanoic acid?
The IUPAC name of 4-oxo-4-(2-sulfoethoxy)butanoic acid (CID 129061829) is 4-oxo-4-(2-sulfoethoxy)butanoic acid.
What is the SMILES notation for 4-oxo-4-(2-sulfoethoxy)butanoic acid?
The canonical SMILES for 4-oxo-4-(2-sulfoethoxy)butanoic acid is O=C(O)CCC(=O)OCCS(=O)(=O)O.
What is the InChIKey of 4-oxo-4-(2-sulfoethoxy)butanoic acid?
The InChIKey is VZFCPYONFUEDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O7S/c7-5(8)1-2-6(9)13-3-4-14(10,11)12/h1-4H2,(H,7,8)(H,10,11,12).
What are the key properties of 4-oxo-4-(2-sulfoethoxy)butanoic acid?
4-oxo-4-(2-sulfoethoxy)butanoic acid has a molecular weight of 226.21 g/mol, XLogP of -0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(2-sulfoethoxy)butanoic acid is sourced from PubChem (CID 129061829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).