1-hydroxy-2-oxo-2-pentoxyethanesulfonic acid;pent-2-ene

C12H24O6S — CID 174451226

IUPAC1-hydroxy-2-oxo-2-pentoxyethanesulfonic acid;pent-2-ene
SMILESCC=CCC.CCCCCOC(=O)C(O)S(=O)(=O)O
InChIInChI=1S/C7H14O6S.C5H10/c1-2-3-4-5-13-6(8)7(9)14(10,11)12;1-3-5-4-2/h7,9H,2-5H2,1H3,(H,10,11,12);3,5H,4H2,1-2H3
InChIKeyUWPMFHLCJQSNPX-UHFFFAOYSA-N
MW296.38 g/mol
LogP1.90
Rot. Bonds7

About 1-hydroxy-2-oxo-2-pentoxyethanesulfonic acid;pent-2-ene

1-hydroxy-2-oxo-2-pentoxyethanesulfonic acid;pent-2-ene (PubChem CID 174451226) has the molecular formula C12H24O6S and a molecular weight of 296.38 g/mol. Its IUPAC name is 1-hydroxy-2-oxo-2-pentoxyethanesulfonic acid;pent-2-ene.

Molecular Properties

Compound Name1-hydroxy-2-oxo-2-pentoxyethanesulfonic acid;pent-2-ene
PubChem CID174451226
Molecular FormulaC12H24O6S
Molecular Weight296.38 g/mol
Exact Mass296.13
IUPAC Name1-hydroxy-2-oxo-2-pentoxyethanesulfonic acid;pent-2-ene
SMILESCC=CCC.CCCCCOC(=O)C(O)S(=O)(=O)O
InChIInChI=1S/C7H14O6S.C5H10/c1-2-3-4-5-13-6(8)7(9)14(10,11)12;1-3-5-4-2/h7,9H,2-5H2,1H3,(H,10,11,12);3,5H,4H2,1-2H3
InChIKeyUWPMFHLCJQSNPX-UHFFFAOYSA-N
XLogP1.90
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-dodecoxy-1-hydroxy-2-oxoethanesulfonic acid
CID 151419203
pentyl pent-3-enoate
CID 54134172
1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
1-hexoxy-1-oxododecane-2-sulfonic acid
CID 19930611
1-octadec-9-enoxy-1-oxooctadec-9-ene-2-sulfonic acid
CID 57317212
didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962
dihexyl 2,3-dihydroxybutanedioate
CID 13021195
CID 87803052
CID 87803052
azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid
CID 172862876
CID 158735342
CID 158735342
lithium;hexadecyl 2-hydroxypropanoate;hydride
CID 174573457
4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid
CID 175278383

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-oxo-2-pentoxyethanesulfonic acid;pent-2-ene?
The IUPAC name of 1-hydroxy-2-oxo-2-pentoxyethanesulfonic acid;pent-2-ene (CID 174451226) is 1-hydroxy-2-oxo-2-pentoxyethanesulfonic acid;pent-2-ene.
What is the SMILES notation for 1-hydroxy-2-oxo-2-pentoxyethanesulfonic acid;pent-2-ene?
The canonical SMILES for 1-hydroxy-2-oxo-2-pentoxyethanesulfonic acid;pent-2-ene is CC=CCC.CCCCCOC(=O)C(O)S(=O)(=O)O.
What is the InChIKey of 1-hydroxy-2-oxo-2-pentoxyethanesulfonic acid;pent-2-ene?
The InChIKey is UWPMFHLCJQSNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O6S.C5H10/c1-2-3-4-5-13-6(8)7(9)14(10,11)12;1-3-5-4-2/h7,9H,2-5H2,1H3,(H,10,11,12);3,5H,4H2,1-2H3.
What are the key properties of 1-hydroxy-2-oxo-2-pentoxyethanesulfonic acid;pent-2-ene?
1-hydroxy-2-oxo-2-pentoxyethanesulfonic acid;pent-2-ene has a molecular weight of 296.38 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-oxo-2-pentoxyethanesulfonic acid;pent-2-ene is sourced from PubChem (CID 174451226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).