2-sulfododecanedioic acid

C12H22O7S — CID 18925926

IUPAC2-sulfododecanedioic acid
SMILESO=C(O)CCCCCCCCCC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C12H22O7S/c13-11(14)9-7-5-3-1-2-4-6-8-10(12(15)16)20(17,18)19/h10H,1-9H2,(H,13,14)(H,15,16)(H,17,18,19)
InChIKeyHTRULOXEZNLKIB-UHFFFAOYSA-N
MW310.37 g/mol
LogP1.92
Rot. Bonds12

About 2-sulfododecanedioic acid

2-sulfododecanedioic acid (PubChem CID 18925926) has the molecular formula C12H22O7S and a molecular weight of 310.37 g/mol. Its IUPAC name is 2-sulfododecanedioic acid.

Molecular Properties

Compound Name2-sulfododecanedioic acid
PubChem CID18925926
Molecular FormulaC12H22O7S
Molecular Weight310.37 g/mol
Exact Mass310.11
IUPAC Name2-sulfododecanedioic acid
SMILESO=C(O)CCCCCCCCCC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C12H22O7S/c13-11(14)9-7-5-3-1-2-4-6-8-10(12(15)16)20(17,18)19/h10H,1-9H2,(H,13,14)(H,15,16)(H,17,18,19)
InChIKeyHTRULOXEZNLKIB-UHFFFAOYSA-N
XLogP1.92
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 51.92
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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Frequently Asked Questions

What is the IUPAC name of 2-sulfododecanedioic acid?
The IUPAC name of 2-sulfododecanedioic acid (CID 18925926) is 2-sulfododecanedioic acid.
What is the SMILES notation for 2-sulfododecanedioic acid?
The canonical SMILES for 2-sulfododecanedioic acid is O=C(O)CCCCCCCCCC(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-sulfododecanedioic acid?
The InChIKey is HTRULOXEZNLKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O7S/c13-11(14)9-7-5-3-1-2-4-6-8-10(12(15)16)20(17,18)19/h10H,1-9H2,(H,13,14)(H,15,16)(H,17,18,19).
What are the key properties of 2-sulfododecanedioic acid?
2-sulfododecanedioic acid has a molecular weight of 310.37 g/mol, XLogP of 1.92, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfododecanedioic acid is sourced from PubChem (CID 18925926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).