2-(2-methylbutanoyloxy)propane-1,3-disulfonic acid

C8H16O8S2 — CID 89351312

IUPAC2-(2-methylbutanoyloxy)propane-1,3-disulfonic acid
SMILESCCC(C)C(=O)OC(CS(=O)(=O)O)CS(=O)(=O)O
InChIInChI=1S/C8H16O8S2/c1-3-6(2)8(9)16-7(4-17(10,11)12)5-18(13,14)15/h6-7H,3-5H2,1-2H3,(H,10,11,12)(H,13,14,15)
InChIKeyWAAHINDWODJJBQ-UHFFFAOYSA-N
MW304.34 g/mol
LogP-0.28
Rot. Bonds7

About 2-(2-methylbutanoyloxy)propane-1,3-disulfonic acid

2-(2-methylbutanoyloxy)propane-1,3-disulfonic acid (PubChem CID 89351312) has the molecular formula C8H16O8S2 and a molecular weight of 304.34 g/mol. Its IUPAC name is 2-(2-methylbutanoyloxy)propane-1,3-disulfonic acid.

Molecular Properties

Compound Name2-(2-methylbutanoyloxy)propane-1,3-disulfonic acid
PubChem CID89351312
Molecular FormulaC8H16O8S2
Molecular Weight304.34 g/mol
Exact Mass304.03
IUPAC Name2-(2-methylbutanoyloxy)propane-1,3-disulfonic acid
SMILESCCC(C)C(=O)OC(CS(=O)(=O)O)CS(=O)(=O)O
InChIInChI=1S/C8H16O8S2/c1-3-6(2)8(9)16-7(4-17(10,11)12)5-18(13,14)15/h6-7H,3-5H2,1-2H3,(H,10,11,12)(H,13,14,15)
InChIKeyWAAHINDWODJJBQ-UHFFFAOYSA-N
XLogP-0.28
TPSA135.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,5-diaminopentan-3-yl 2-methylbutanoate
CID 88947766
[(3R)-3-[(2R)-2-methylbutanoyl]oxypentyl] (2R)-2-methylbutanoate
CID 98854584
3-oxobutan-2-yl 2-methylbutanoate
CID 59653814
2-methylpentan-3-yl 2-methylbutanoate
CID 118880075
2-[2-(sulfomethyl)butanoyloxycarbonyl]butane-1-sulfonic acid
CID 87128526
2-(2-methylbutanoyloxy)propyl 2-methylbutanoate
CID 57009973
2-methylbutanoyloxymethyl 2-methylbutanoate
CID 20789926
1-(4-fluorophenyl)ethyl 2-methylbutanoate
CID 174934035
dibutan-2-yl 2,4-dimethylpentanedioate
CID 588548
[methylsulfanyl(sulfanyl)methyl] 2-methylbutanoate
CID 87459895
ethanesulfonic acid;tetracosan-11-yl (2S,3S)-2-amino-3-methylpentanoate
CID 175817477
ethanesulfonic acid;icosan-9-yl (2S,3S)-2-amino-3-methylpentanoate
CID 175817785

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutanoyloxy)propane-1,3-disulfonic acid?
The IUPAC name of 2-(2-methylbutanoyloxy)propane-1,3-disulfonic acid (CID 89351312) is 2-(2-methylbutanoyloxy)propane-1,3-disulfonic acid.
What is the SMILES notation for 2-(2-methylbutanoyloxy)propane-1,3-disulfonic acid?
The canonical SMILES for 2-(2-methylbutanoyloxy)propane-1,3-disulfonic acid is CCC(C)C(=O)OC(CS(=O)(=O)O)CS(=O)(=O)O.
What is the InChIKey of 2-(2-methylbutanoyloxy)propane-1,3-disulfonic acid?
The InChIKey is WAAHINDWODJJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O8S2/c1-3-6(2)8(9)16-7(4-17(10,11)12)5-18(13,14)15/h6-7H,3-5H2,1-2H3,(H,10,11,12)(H,13,14,15).
What are the key properties of 2-(2-methylbutanoyloxy)propane-1,3-disulfonic acid?
2-(2-methylbutanoyloxy)propane-1,3-disulfonic acid has a molecular weight of 304.34 g/mol, XLogP of -0.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutanoyloxy)propane-1,3-disulfonic acid is sourced from PubChem (CID 89351312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).