8-(1,1-dioxothian-4-yl)octanoic acid

C13H24O4S — CID 170976758

IUPAC8-(1,1-dioxothian-4-yl)octanoic acid
SMILESO=C(O)CCCCCCCC1CCS(=O)(=O)CC1
InChIInChI=1S/C13H24O4S/c14-13(15)7-5-3-1-2-4-6-12-8-10-18(16,17)11-9-12/h12H,1-11H2,(H,14,15)
InChIKeyZEROPWWMQRXOFE-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.63
Rot. Bonds8

About 8-(1,1-dioxothian-4-yl)octanoic acid

8-(1,1-dioxothian-4-yl)octanoic acid (PubChem CID 170976758) has the molecular formula C13H24O4S and a molecular weight of 276.40 g/mol. Its IUPAC name is 8-(1,1-dioxothian-4-yl)octanoic acid.

Molecular Properties

Compound Name8-(1,1-dioxothian-4-yl)octanoic acid
PubChem CID170976758
Molecular FormulaC13H24O4S
Molecular Weight276.40 g/mol
Exact Mass276.14
IUPAC Name8-(1,1-dioxothian-4-yl)octanoic acid
SMILESO=C(O)CCCCCCCC1CCS(=O)(=O)CC1
InChIInChI=1S/C13H24O4S/c14-13(15)7-5-3-1-2-4-6-12-8-10-18(16,17)11-9-12/h12H,1-11H2,(H,14,15)
InChIKeyZEROPWWMQRXOFE-UHFFFAOYSA-N
XLogP2.63
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(Methylsulfonyl)cyclohexanecarboxylic acid
CID 70274085
2-Methanesulfonylcyclohexane-1-carboxylic acid
CID 115024682
rac-(1R,3R,5S)-8,8-dioxo-8lambda6-thiabicyclo(3.2.1)octane-3-carboxylic acid
CID 125515469
3-Methyl-8,8-dioxo-8lambda6-thiabicyclo[3.2.1]octane-3-carboxylic acid
CID 132354076
2,2-Dioxo-2lambda6-thiabicyclo(2.2.1)heptane-3-carboxylic acid
CID 155820837
1,1-Dioxo-1lambda6-thiaspiro[3.5]nonane-2-carboxylic acid
CID 155820871
4-(Methylsulfinyl)-2-(dodecyl) butyric acid
CID 129854518
2-(1,1-Dioxothian-3-yl)-2-fluoroacetic acid
CID 81357754
4-(2-Fluoroethylsulfonyl)cyclohexane-1-carboxylic acid
CID 84009839
3-(Fluoromethylsulfonyl)cyclohexane-1-carboxylic acid
CID 84725473
4-(Fluoromethylsulfonyl)cyclohexane-1-carboxylic acid
CID 84725474
2-(4-Fluoro-1,1-dioxothian-3-yl)acetic acid
CID 84781148

Frequently Asked Questions

What is the IUPAC name of 8-(1,1-dioxothian-4-yl)octanoic acid?
The IUPAC name of 8-(1,1-dioxothian-4-yl)octanoic acid (CID 170976758) is 8-(1,1-dioxothian-4-yl)octanoic acid.
What is the SMILES notation for 8-(1,1-dioxothian-4-yl)octanoic acid?
The canonical SMILES for 8-(1,1-dioxothian-4-yl)octanoic acid is O=C(O)CCCCCCCC1CCS(=O)(=O)CC1.
What is the InChIKey of 8-(1,1-dioxothian-4-yl)octanoic acid?
The InChIKey is ZEROPWWMQRXOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4S/c14-13(15)7-5-3-1-2-4-6-12-8-10-18(16,17)11-9-12/h12H,1-11H2,(H,14,15).
What are the key properties of 8-(1,1-dioxothian-4-yl)octanoic acid?
8-(1,1-dioxothian-4-yl)octanoic acid has a molecular weight of 276.40 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,1-dioxothian-4-yl)octanoic acid is sourced from PubChem (CID 170976758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).