2-decyl-2-sulfobutanedioic acid

C14H26O7S — CID 19078855

IUPAC2-decyl-2-sulfobutanedioic acid
SMILESCCCCCCCCCCC(CC(=O)O)(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C14H26O7S/c1-2-3-4-5-6-7-8-9-10-14(13(17)18,11-12(15)16)22(19,20)21/h2-11H2,1H3,(H,15,16)(H,17,18)(H,19,20,21)
InChIKeyPTWCXQAFLPJHJQ-UHFFFAOYSA-N
MW338.42 g/mol
LogP2.70
Rot. Bonds13

About 2-decyl-2-sulfobutanedioic acid

2-decyl-2-sulfobutanedioic acid (PubChem CID 19078855) has the molecular formula C14H26O7S and a molecular weight of 338.42 g/mol. Its IUPAC name is 2-decyl-2-sulfobutanedioic acid.

Molecular Properties

Compound Name2-decyl-2-sulfobutanedioic acid
PubChem CID19078855
Molecular FormulaC14H26O7S
Molecular Weight338.42 g/mol
Exact Mass338.14
IUPAC Name2-decyl-2-sulfobutanedioic acid
SMILESCCCCCCCCCCC(CC(=O)O)(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C14H26O7S/c1-2-3-4-5-6-7-8-9-10-14(13(17)18,11-12(15)16)22(19,20)21/h2-11H2,1H3,(H,15,16)(H,17,18)(H,19,20,21)
InChIKeyPTWCXQAFLPJHJQ-UHFFFAOYSA-N
XLogP2.70
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.70
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

3-carbamoyl-3-sulfohenicosanoic acid
CID 88790589
2-octyl-2-sulfopentanedioic acid
CID 22413088
2,2-dioctylbutanedioic acid;sulfuric acid
CID 88714241
2-[bis(2-hydroxyethyl)amino]ethanol;2-ethyl-2-sulfooctadecanoic acid
CID 173041865
3-prop-1-enoxycarbonyl-3-sulfoundecanoic acid
CID 158623206
2-octyl-2-prop-2-enoxysulfonylbutanedioic acid
CID 87552861
2,2-di(pentadecyl)butanedioic acid
CID 88541002
2-octyl-2-sulfobutanedioate
CID 19931599
2,2-dioctylbutanedioic acid;sulfane
CID 174869695
magnesium 2-dodecyl-2-sulfobutanedioate
CID 172782522
CID 87600511
CID 87600511
disodium;2-ethyl-4-hydroxy-4-oxo-2-sulfobutanoate;undecylazanide
CID 163214366

Frequently Asked Questions

What is the IUPAC name of 2-decyl-2-sulfobutanedioic acid?
The IUPAC name of 2-decyl-2-sulfobutanedioic acid (CID 19078855) is 2-decyl-2-sulfobutanedioic acid.
What is the SMILES notation for 2-decyl-2-sulfobutanedioic acid?
The canonical SMILES for 2-decyl-2-sulfobutanedioic acid is CCCCCCCCCCC(CC(=O)O)(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-decyl-2-sulfobutanedioic acid?
The InChIKey is PTWCXQAFLPJHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O7S/c1-2-3-4-5-6-7-8-9-10-14(13(17)18,11-12(15)16)22(19,20)21/h2-11H2,1H3,(H,15,16)(H,17,18)(H,19,20,21).
What are the key properties of 2-decyl-2-sulfobutanedioic acid?
2-decyl-2-sulfobutanedioic acid has a molecular weight of 338.42 g/mol, XLogP of 2.70, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-2-sulfobutanedioic acid is sourced from PubChem (CID 19078855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).