ethane;1-hydroxy-1-oxopentane-3-sulfonate

C7H15O5S- — CID 90957388

IUPACethane;1-hydroxy-1-oxopentane-3-sulfonate
SMILESCC.CCC(CC(=O)O)S(=O)(=O)[O-]
InChIInChI=1S/C5H10O5S.C2H6/c1-2-4(3-5(6)7)11(8,9)10;1-2/h4H,2-3H2,1H3,(H,6,7)(H,8,9,10);1-2H3/p-1
InChIKeyBVHOBHMSWHQWOS-UHFFFAOYSA-M
MW211.26 g/mol
LogP0.81
Rot. Bonds4

About ethane;1-hydroxy-1-oxopentane-3-sulfonate

ethane;1-hydroxy-1-oxopentane-3-sulfonate (PubChem CID 90957388) has the molecular formula C7H15O5S- and a molecular weight of 211.26 g/mol. Its IUPAC name is ethane;1-hydroxy-1-oxopentane-3-sulfonate.

Molecular Properties

Compound Nameethane;1-hydroxy-1-oxopentane-3-sulfonate
PubChem CID90957388
Molecular FormulaC7H15O5S-
Molecular Weight211.26 g/mol
Exact Mass211.06
IUPAC Nameethane;1-hydroxy-1-oxopentane-3-sulfonate
SMILESCC.CCC(CC(=O)O)S(=O)(=O)[O-]
InChIInChI=1S/C5H10O5S.C2H6/c1-2-4(3-5(6)7)11(8,9)10;1-2/h4H,2-3H2,1H3,(H,6,7)(H,8,9,10);1-2H3/p-1
InChIKeyBVHOBHMSWHQWOS-UHFFFAOYSA-M
XLogP0.81
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Sulfopentanoic acid
CID 15986686
4-Sulfobutanoic acid
CID 21206169
4-Methanesulfonylbutanoic acid
CID 17866982
2-Sulfamoylpentanoic acid
CID 21241989
Methyl 5-(chlorosulfonyl)pentanoate
CID 71432826
Methyl 4-(chlorosulfonyl)pentanoate
CID 124124428
Butansaure Sulfonsaure
CID 423755
Sulfovaleric acid
CID 21639765
Sulfonyl pentanoic acid
CID 22466834
3-Sulfinobutanoic acid
CID 11971087
5-Fluoro-5-sulfopentanoic acid
CID 87588853
3-Fluoropropylsulfonyl pentanoate
CID 174660118

Frequently Asked Questions

What is the IUPAC name of ethane;1-hydroxy-1-oxopentane-3-sulfonate?
The IUPAC name of ethane;1-hydroxy-1-oxopentane-3-sulfonate (CID 90957388) is ethane;1-hydroxy-1-oxopentane-3-sulfonate.
What is the SMILES notation for ethane;1-hydroxy-1-oxopentane-3-sulfonate?
The canonical SMILES for ethane;1-hydroxy-1-oxopentane-3-sulfonate is CC.CCC(CC(=O)O)S(=O)(=O)[O-].
What is the InChIKey of ethane;1-hydroxy-1-oxopentane-3-sulfonate?
The InChIKey is BVHOBHMSWHQWOS-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10O5S.C2H6/c1-2-4(3-5(6)7)11(8,9)10;1-2/h4H,2-3H2,1H3,(H,6,7)(H,8,9,10);1-2H3/p-1.
What are the key properties of ethane;1-hydroxy-1-oxopentane-3-sulfonate?
ethane;1-hydroxy-1-oxopentane-3-sulfonate has a molecular weight of 211.26 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-hydroxy-1-oxopentane-3-sulfonate is sourced from PubChem (CID 90957388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).