2-octyl-2-sulfopentanedioic acid

C13H24O7S — CID 22413088

IUPAC2-octyl-2-sulfopentanedioic acid
SMILESCCCCCCCCC(CCC(=O)O)(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C13H24O7S/c1-2-3-4-5-6-7-9-13(12(16)17,21(18,19)20)10-8-11(14)15/h2-10H2,1H3,(H,14,15)(H,16,17)(H,18,19,20)
InChIKeyBRAUKPCEOKKFNB-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.31
Rot. Bonds12

About 2-octyl-2-sulfopentanedioic acid

2-octyl-2-sulfopentanedioic acid (PubChem CID 22413088) has the molecular formula C13H24O7S and a molecular weight of 324.40 g/mol. Its IUPAC name is 2-octyl-2-sulfopentanedioic acid.

Molecular Properties

Compound Name2-octyl-2-sulfopentanedioic acid
PubChem CID22413088
Molecular FormulaC13H24O7S
Molecular Weight324.40 g/mol
Exact Mass324.12
IUPAC Name2-octyl-2-sulfopentanedioic acid
SMILESCCCCCCCCC(CCC(=O)O)(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C13H24O7S/c1-2-3-4-5-6-7-9-13(12(16)17,21(18,19)20)10-8-11(14)15/h2-10H2,1H3,(H,14,15)(H,16,17)(H,18,19,20)
InChIKeyBRAUKPCEOKKFNB-UHFFFAOYSA-N
XLogP2.31
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.31
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

2-decyl-2-sulfobutanedioic acid
CID 19078855
2,2-di(docosyl)pentanedioic acid
CID 88540847
2,2-di(undecyl)pentanedioic acid
CID 88541236
3-carbamoyl-3-sulfohenicosanoic acid
CID 88790589
2-[bis(2-hydroxyethyl)amino]ethanol;2-ethyl-2-sulfooctadecanoic acid
CID 173041865
tridecane-1,3,3-tricarboxylic acid
CID 154094669
2,2-di(tridecyl)dodecanedioic acid
CID 88920824
2,2-dioctylnonanedioic acid
CID 19037211
2,2-di(docosyl)nonanedioic acid
CID 88541334
nonadecane-1,3,3-tricarboxylic acid
CID 19100519
2,2-didecylheptanedioic acid
CID 123371306
4-acetyl-4-heptylheptanedioic acid
CID 12659744

Frequently Asked Questions

What is the IUPAC name of 2-octyl-2-sulfopentanedioic acid?
The IUPAC name of 2-octyl-2-sulfopentanedioic acid (CID 22413088) is 2-octyl-2-sulfopentanedioic acid.
What is the SMILES notation for 2-octyl-2-sulfopentanedioic acid?
The canonical SMILES for 2-octyl-2-sulfopentanedioic acid is CCCCCCCCC(CCC(=O)O)(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-octyl-2-sulfopentanedioic acid?
The InChIKey is BRAUKPCEOKKFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O7S/c1-2-3-4-5-6-7-9-13(12(16)17,21(18,19)20)10-8-11(14)15/h2-10H2,1H3,(H,14,15)(H,16,17)(H,18,19,20).
What are the key properties of 2-octyl-2-sulfopentanedioic acid?
2-octyl-2-sulfopentanedioic acid has a molecular weight of 324.40 g/mol, XLogP of 2.31, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-2-sulfopentanedioic acid is sourced from PubChem (CID 22413088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).