2-octyl-2-sulfobutanedioate

C12H20O7S-2 — CID 19931599

IUPAC2-octyl-2-sulfobutanedioate
SMILESCCCCCCCCC(CC(=O)[O-])(C(=O)[O-])S(=O)(=O)O
InChIInChI=1S/C12H22O7S/c1-2-3-4-5-6-7-8-12(11(15)16,9-10(13)14)20(17,18)19/h2-9H2,1H3,(H,13,14)(H,15,16)(H,17,18,19)/p-2
InChIKeyPLSGGINGUAWQKC-UHFFFAOYSA-L
MW308.35 g/mol
LogP-0.75
Rot. Bonds11

About 2-octyl-2-sulfobutanedioate

2-octyl-2-sulfobutanedioate (PubChem CID 19931599) has the molecular formula C12H20O7S-2 and a molecular weight of 308.35 g/mol. Its IUPAC name is 2-octyl-2-sulfobutanedioate.

Molecular Properties

Compound Name2-octyl-2-sulfobutanedioate
PubChem CID19931599
Molecular FormulaC12H20O7S-2
Molecular Weight308.35 g/mol
Exact Mass308.09
IUPAC Name2-octyl-2-sulfobutanedioate
SMILESCCCCCCCCC(CC(=O)[O-])(C(=O)[O-])S(=O)(=O)O
InChIInChI=1S/C12H22O7S/c1-2-3-4-5-6-7-8-12(11(15)16,9-10(13)14)20(17,18)19/h2-9H2,1H3,(H,13,14)(H,15,16)(H,17,18,19)/p-2
InChIKeyPLSGGINGUAWQKC-UHFFFAOYSA-L
XLogP-0.75
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

magnesium 2-dodecyl-2-sulfobutanedioate
CID 172782522
sodium 3-ethoxycarbonyl-3-sulfononanoate
CID 158316955
sodium 3-octoxycarbonyl-3-sulfoundecanoate
CID 87077390
disodium;2-dodecyl-2-(1-hydroxypropoxysulfonyl)butanedioate
CID 89051581
2-decyl-2-sulfobutanedioic acid
CID 19078855
disodium;2-(2-amino-2-oxoethyl)-2-sulfonatotetradecanoate
CID 88626398
3-carbamoyl-3-sulfohenicosanoic acid
CID 88790589
CID 87600511
CID 87600511
disodium;2-ethyl-4-hydroxy-4-oxo-2-sulfobutanoate;undecylazanide
CID 163214366
tris(2,2-dihexyloctanoate);neodymium(3+)
CID 159599311
2-octyl-2-sulfopentanedioic acid
CID 22413088
sodium 3-octyl-3-sulfooxycarbonylundecanoate
CID 87157705

Frequently Asked Questions

What is the IUPAC name of 2-octyl-2-sulfobutanedioate?
The IUPAC name of 2-octyl-2-sulfobutanedioate (CID 19931599) is 2-octyl-2-sulfobutanedioate.
What is the SMILES notation for 2-octyl-2-sulfobutanedioate?
The canonical SMILES for 2-octyl-2-sulfobutanedioate is CCCCCCCCC(CC(=O)[O-])(C(=O)[O-])S(=O)(=O)O.
What is the InChIKey of 2-octyl-2-sulfobutanedioate?
The InChIKey is PLSGGINGUAWQKC-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H22O7S/c1-2-3-4-5-6-7-8-12(11(15)16,9-10(13)14)20(17,18)19/h2-9H2,1H3,(H,13,14)(H,15,16)(H,17,18,19)/p-2.
What are the key properties of 2-octyl-2-sulfobutanedioate?
2-octyl-2-sulfobutanedioate has a molecular weight of 308.35 g/mol, XLogP of -0.75, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-2-sulfobutanedioate is sourced from PubChem (CID 19931599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).