4,7-dioxooctane-1-sulfonic acid

C8H14O5S — CID 160806996

IUPAC4,7-dioxooctane-1-sulfonic acid
SMILESCC(=O)CCC(=O)CCCS(=O)(=O)O
InChIInChI=1S/C8H14O5S/c1-7(9)4-5-8(10)3-2-6-14(11,12)13/h2-6H2,1H3,(H,11,12,13)
InChIKeyRDQVXZSEKCLCMY-UHFFFAOYSA-N
MW222.26 g/mol
LogP0.59
Rot. Bonds7

About 4,7-dioxooctane-1-sulfonic acid

4,7-dioxooctane-1-sulfonic acid (PubChem CID 160806996) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is 4,7-dioxooctane-1-sulfonic acid.

Molecular Properties

Compound Name4,7-dioxooctane-1-sulfonic acid
PubChem CID160806996
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Name4,7-dioxooctane-1-sulfonic acid
SMILESCC(=O)CCC(=O)CCCS(=O)(=O)O
InChIInChI=1S/C8H14O5S/c1-7(9)4-5-8(10)3-2-6-14(11,12)13/h2-6H2,1H3,(H,11,12,13)
InChIKeyRDQVXZSEKCLCMY-UHFFFAOYSA-N
XLogP0.59
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 50.59
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

4-oxopentane-1-sulfonic acid
CID 58091797
nonadecane-2,6,10,14,18-pentone
CID 539058
tricosane-2,6,10,14,18,22-hexone
CID 537144
4-sulfanylidenepentane-1-sulfonic acid
CID 24887369
5-methyl-4-oxohex-5-ene-1-sulfonic acid
CID 19862030
6-amino-5-methyl-4-oxohex-5-ene-1-sulfonic acid
CID 88652747
heptadecane-2,5,8,11-tetrone
CID 12716046
4-chloro-4-oxobutane-1-sulfonic acid
CID 57151767
hexane-2,5-dione
CID 8035
calcium bis(4-sulfobutanoate)
CID 87400000
4,9-dioxodecanoic acid
CID 87255764
acetic acid;butane-1-sulfonic acid
CID 87107908

Frequently Asked Questions

What is the IUPAC name of 4,7-dioxooctane-1-sulfonic acid?
The IUPAC name of 4,7-dioxooctane-1-sulfonic acid (CID 160806996) is 4,7-dioxooctane-1-sulfonic acid.
What is the SMILES notation for 4,7-dioxooctane-1-sulfonic acid?
The canonical SMILES for 4,7-dioxooctane-1-sulfonic acid is CC(=O)CCC(=O)CCCS(=O)(=O)O.
What is the InChIKey of 4,7-dioxooctane-1-sulfonic acid?
The InChIKey is RDQVXZSEKCLCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5S/c1-7(9)4-5-8(10)3-2-6-14(11,12)13/h2-6H2,1H3,(H,11,12,13).
What are the key properties of 4,7-dioxooctane-1-sulfonic acid?
4,7-dioxooctane-1-sulfonic acid has a molecular weight of 222.26 g/mol, XLogP of 0.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dioxooctane-1-sulfonic acid is sourced from PubChem (CID 160806996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).