2-[2-(sulfomethyl)butanoyloxycarbonyl]butane-1-sulfonic acid

C10H18O9S2 — CID 87128526

IUPAC2-[2-(sulfomethyl)butanoyloxycarbonyl]butane-1-sulfonic acid
SMILESCCC(CS(=O)(=O)O)C(=O)OC(=O)C(CC)CS(=O)(=O)O
InChIInChI=1S/C10H18O9S2/c1-3-7(5-20(13,14)15)9(11)19-10(12)8(4-2)6-21(16,17)18/h7-8H,3-6H2,1-2H3,(H,13,14,15)(H,16,17,18)
InChIKeyNPZONHXDAXLPSV-UHFFFAOYSA-N
MW346.38 g/mol
LogP-0.12
Rot. Bonds8

About 2-[2-(sulfomethyl)butanoyloxycarbonyl]butane-1-sulfonic acid

2-[2-(sulfomethyl)butanoyloxycarbonyl]butane-1-sulfonic acid (PubChem CID 87128526) has the molecular formula C10H18O9S2 and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-[2-(sulfomethyl)butanoyloxycarbonyl]butane-1-sulfonic acid.

Molecular Properties

Compound Name2-[2-(sulfomethyl)butanoyloxycarbonyl]butane-1-sulfonic acid
PubChem CID87128526
Molecular FormulaC10H18O9S2
Molecular Weight346.38 g/mol
Exact Mass346.04
IUPAC Name2-[2-(sulfomethyl)butanoyloxycarbonyl]butane-1-sulfonic acid
SMILESCCC(CS(=O)(=O)O)C(=O)OC(=O)C(CC)CS(=O)(=O)O
InChIInChI=1S/C10H18O9S2/c1-3-7(5-20(13,14)15)9(11)19-10(12)8(4-2)6-21(16,17)18/h7-8H,3-6H2,1-2H3,(H,13,14,15)(H,16,17,18)
InChIKeyNPZONHXDAXLPSV-UHFFFAOYSA-N
XLogP-0.12
TPSA152.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-ethylpropane-1,3-disulfonic acid
CID 58983775
2-(2-methylbutanoyloxy)propane-1,3-disulfonic acid
CID 89351312
2-propylpentanoyl 2-propylpentanoate
CID 10923624
4-hexoxy-2-hexoxycarbonyl-4-oxobutane-1-sulfonic acid
CID 89346031
2-methylbutane-1-sulfonic acid;yttrium
CID 59092791
ethanesulfonic acid;urea
CID 159375044
disodium bis(4-dodecoxy-4-oxo-3-(sulfomethyl)butanoate)
CID 158166857
methanamine;2-methylpropane-1-sulfonic acid
CID 172748561
propanoyloxymethanesulfonic acid
CID 151221600
2-ethyl-1-(2-ethyl-1-sulfobutoxy)butane-1-sulfonic acid
CID 87151518
2-propylnonanoyl 2-propylnonanoate
CID 54359138
acetyl 2-ethylbutanoate;bis(propan-2-ol);titanium
CID 87841285

Frequently Asked Questions

What is the IUPAC name of 2-[2-(sulfomethyl)butanoyloxycarbonyl]butane-1-sulfonic acid?
The IUPAC name of 2-[2-(sulfomethyl)butanoyloxycarbonyl]butane-1-sulfonic acid (CID 87128526) is 2-[2-(sulfomethyl)butanoyloxycarbonyl]butane-1-sulfonic acid.
What is the SMILES notation for 2-[2-(sulfomethyl)butanoyloxycarbonyl]butane-1-sulfonic acid?
The canonical SMILES for 2-[2-(sulfomethyl)butanoyloxycarbonyl]butane-1-sulfonic acid is CCC(CS(=O)(=O)O)C(=O)OC(=O)C(CC)CS(=O)(=O)O.
What is the InChIKey of 2-[2-(sulfomethyl)butanoyloxycarbonyl]butane-1-sulfonic acid?
The InChIKey is NPZONHXDAXLPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O9S2/c1-3-7(5-20(13,14)15)9(11)19-10(12)8(4-2)6-21(16,17)18/h7-8H,3-6H2,1-2H3,(H,13,14,15)(H,16,17,18).
What are the key properties of 2-[2-(sulfomethyl)butanoyloxycarbonyl]butane-1-sulfonic acid?
2-[2-(sulfomethyl)butanoyloxycarbonyl]butane-1-sulfonic acid has a molecular weight of 346.38 g/mol, XLogP of -0.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(sulfomethyl)butanoyloxycarbonyl]butane-1-sulfonic acid is sourced from PubChem (CID 87128526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).