1-(1,3-dioxolan-2-yl)-1-oxoheptane-2-sulfonic acid

C10H18O6S — CID 175442096

IUPAC1-(1,3-dioxolan-2-yl)-1-oxoheptane-2-sulfonic acid
SMILESCCCCCC(C(=O)C1OCCO1)S(=O)(=O)O
InChIInChI=1S/C10H18O6S/c1-2-3-4-5-8(17(12,13)14)9(11)10-15-6-7-16-10/h8,10H,2-7H2,1H3,(H,12,13,14)
InChIKeyIXSYPUNOCPGSIT-UHFFFAOYSA-N
MW266.31 g/mol
LogP0.77
Rot. Bonds7

About 1-(1,3-dioxolan-2-yl)-1-oxoheptane-2-sulfonic acid

1-(1,3-dioxolan-2-yl)-1-oxoheptane-2-sulfonic acid (PubChem CID 175442096) has the molecular formula C10H18O6S and a molecular weight of 266.31 g/mol. Its IUPAC name is 1-(1,3-dioxolan-2-yl)-1-oxoheptane-2-sulfonic acid.

Molecular Properties

Compound Name1-(1,3-dioxolan-2-yl)-1-oxoheptane-2-sulfonic acid
PubChem CID175442096
Molecular FormulaC10H18O6S
Molecular Weight266.31 g/mol
Exact Mass266.08
IUPAC Name1-(1,3-dioxolan-2-yl)-1-oxoheptane-2-sulfonic acid
SMILESCCCCCC(C(=O)C1OCCO1)S(=O)(=O)O
InChIInChI=1S/C10H18O6S/c1-2-3-4-5-8(17(12,13)14)9(11)10-15-6-7-16-10/h8,10H,2-7H2,1H3,(H,12,13,14)
InChIKeyIXSYPUNOCPGSIT-UHFFFAOYSA-N
XLogP0.77
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-ethoxy-1-oxodocosane-2-sulfonic acid
CID 98160424
potassium 2-sulfohexadecanoate
CID 87204101
(2R)-1-ethoxy-1-oxododecane-2-sulfonic acid
CID 96570930
sodium 2-sulfododecanoate
CID 23687743
calcium bis(2-sulfohexadecanoate)
CID 139656098
2-sulfohexanoic acid
CID 71380963
1-oxo-1-phosphanyloxydodecane-2-sulfonic acid
CID 139630899
1-hexoxy-1-oxododecane-2-sulfonic acid
CID 19930611
1-ethenoxy-1-oxohexadecane-2-sulfonic acid
CID 18366437
heptatriacontane-12-sulfonic acid
CID 175166890
octadecane-9-sulfonic acid
CID 19700233
tritetracontane-14-sulfonic acid
CID 151699628

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxolan-2-yl)-1-oxoheptane-2-sulfonic acid?
The IUPAC name of 1-(1,3-dioxolan-2-yl)-1-oxoheptane-2-sulfonic acid (CID 175442096) is 1-(1,3-dioxolan-2-yl)-1-oxoheptane-2-sulfonic acid.
What is the SMILES notation for 1-(1,3-dioxolan-2-yl)-1-oxoheptane-2-sulfonic acid?
The canonical SMILES for 1-(1,3-dioxolan-2-yl)-1-oxoheptane-2-sulfonic acid is CCCCCC(C(=O)C1OCCO1)S(=O)(=O)O.
What is the InChIKey of 1-(1,3-dioxolan-2-yl)-1-oxoheptane-2-sulfonic acid?
The InChIKey is IXSYPUNOCPGSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O6S/c1-2-3-4-5-8(17(12,13)14)9(11)10-15-6-7-16-10/h8,10H,2-7H2,1H3,(H,12,13,14).
What are the key properties of 1-(1,3-dioxolan-2-yl)-1-oxoheptane-2-sulfonic acid?
1-(1,3-dioxolan-2-yl)-1-oxoheptane-2-sulfonic acid has a molecular weight of 266.31 g/mol, XLogP of 0.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxolan-2-yl)-1-oxoheptane-2-sulfonic acid is sourced from PubChem (CID 175442096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).