2-(12-sulfododecyl)butanedioic acid

C16H30O7S — CID 156703555

IUPAC2-(12-sulfododecyl)butanedioic acid
SMILESO=C(O)CC(CCCCCCCCCCCCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C16H30O7S/c17-15(18)13-14(16(19)20)11-9-7-5-3-1-2-4-6-8-10-12-24(21,22)23/h14H,1-13H2,(H,17,18)(H,19,20)(H,21,22,23)
InChIKeyJMEVUKLMDJXLBF-UHFFFAOYSA-N
MW366.48 g/mol
LogP3.34
Rot. Bonds16

About 2-(12-sulfododecyl)butanedioic acid

2-(12-sulfododecyl)butanedioic acid (PubChem CID 156703555) has the molecular formula C16H30O7S and a molecular weight of 366.48 g/mol. Its IUPAC name is 2-(12-sulfododecyl)butanedioic acid.

Molecular Properties

Compound Name2-(12-sulfododecyl)butanedioic acid
PubChem CID156703555
Molecular FormulaC16H30O7S
Molecular Weight366.48 g/mol
Exact Mass366.17
IUPAC Name2-(12-sulfododecyl)butanedioic acid
SMILESO=C(O)CC(CCCCCCCCCCCCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C16H30O7S/c17-15(18)13-14(16(19)20)11-9-7-5-3-1-2-4-6-8-10-12-24(21,22)23/h14H,1-13H2,(H,17,18)(H,19,20)(H,21,22,23)
InChIKeyJMEVUKLMDJXLBF-UHFFFAOYSA-N
XLogP3.34
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

4-sulfanylbutane-1-sulfonic acid;2-(12-sulfanyldodecyl)butanedioic acid;2-sulfanylethanesulfonic acid;3-sulfanylpropane-1-sulfonic acid
CID 173435111
nonane-1,2,8,9-tetracarboxylic acid
CID 139878415
heptane-1,2,7-tricarboxylic acid
CID 86256210
heptadecane-1,2,17-tricarboxylic acid
CID 174547232
2-(8-sulfoperoxyoctyl)butanedioic acid
CID 151386876
(2R)-2-dodecylbutanedioic acid
CID 98461760
2-hexadecylbutanedioic acid;octadecane
CID 174480572
CID 87764035
CID 87764035
2-chloro-11-sulfoundecanoic acid
CID 121217362
2-(5-methylhexyl)butanedioic acid
CID 174966499
2-dodecylbutanedioic acid;propan-2-ol
CID 88833990
octane-1,8-disulfonic acid
CID 18172926

Frequently Asked Questions

What is the IUPAC name of 2-(12-sulfododecyl)butanedioic acid?
The IUPAC name of 2-(12-sulfododecyl)butanedioic acid (CID 156703555) is 2-(12-sulfododecyl)butanedioic acid.
What is the SMILES notation for 2-(12-sulfododecyl)butanedioic acid?
The canonical SMILES for 2-(12-sulfododecyl)butanedioic acid is O=C(O)CC(CCCCCCCCCCCCS(=O)(=O)O)C(=O)O.
What is the InChIKey of 2-(12-sulfododecyl)butanedioic acid?
The InChIKey is JMEVUKLMDJXLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O7S/c17-15(18)13-14(16(19)20)11-9-7-5-3-1-2-4-6-8-10-12-24(21,22)23/h14H,1-13H2,(H,17,18)(H,19,20)(H,21,22,23).
What are the key properties of 2-(12-sulfododecyl)butanedioic acid?
2-(12-sulfododecyl)butanedioic acid has a molecular weight of 366.48 g/mol, XLogP of 3.34, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-sulfododecyl)butanedioic acid is sourced from PubChem (CID 156703555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).