potassium;1-propoxyhexane;2-sulfobutanedioic acid

C13H25KO8S — CID 122610897

IUPACpotassium;1-propoxyhexane;2-sulfobutanedioic acid
SMILESCC[CH-]OCCCCCC.O=C(O)CC(C(=O)O)S(=O)(=O)O.[K+]
InChIInChI=1S/C9H19O.C4H6O7S.K/c1-3-5-6-7-9-10-8-4-2;5-3(6)1-2(4(7)8)12(9,10)11;/h8H,3-7,9H2,1-2H3;2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);/q-1;;+1
InChIKeySCHKYIAFXIGYCW-UHFFFAOYSA-N
MW380.50 g/mol
LogP-1.04
Rot. Bonds11

About potassium;1-propoxyhexane;2-sulfobutanedioic acid

potassium;1-propoxyhexane;2-sulfobutanedioic acid (PubChem CID 122610897) has the molecular formula C13H25KO8S and a molecular weight of 380.50 g/mol. Its IUPAC name is potassium;1-propoxyhexane;2-sulfobutanedioic acid.

Molecular Properties

Compound Namepotassium;1-propoxyhexane;2-sulfobutanedioic acid
PubChem CID122610897
Molecular FormulaC13H25KO8S
Molecular Weight380.50 g/mol
Exact Mass380.09
IUPAC Namepotassium;1-propoxyhexane;2-sulfobutanedioic acid
SMILESCC[CH-]OCCCCCC.O=C(O)CC(C(=O)O)S(=O)(=O)O.[K+]
InChIInChI=1S/C9H19O.C4H6O7S.K/c1-3-5-6-7-9-10-8-4-2;5-3(6)1-2(4(7)8)12(9,10)11;/h8H,3-7,9H2,1-2H3;2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);/q-1;;+1
InChIKeySCHKYIAFXIGYCW-UHFFFAOYSA-N
XLogP-1.04
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 5-1.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

potassium;1-ethoxynonane;2-sulfobutanedioic acid
CID 122611023
dipotassium;hydride;4-octadecoxy-4-oxo-3-sulfobutanoic acid
CID 174803193
sodium;1-ethoxydodecane;2-sulfobutanedioic acid
CID 122611329
N-octyloctan-1-amine;2-sulfobutanedioic acid
CID 87358391
barium(2+);2-sulfobutanedioic acid;bis(tridecane)
CID 158468828
calcium;bis(octane);2-sulfobutanedioic acid
CID 87143470
sodium;4-hexoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802925
dodecanamide;2-sulfobutanedioic acid
CID 22635291
calcium;hydride;4-nonoxy-4-oxo-3-sulfobutanoic acid
CID 174803252
disodium;hydride;4-oxo-3-sulfo-4-undecoxybutanoic acid
CID 174803129
disodium;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802739
disodium;hydride;4-oxo-2-sulfo-4-tridecoxybutanoic acid
CID 174767922

Frequently Asked Questions

What is the IUPAC name of potassium;1-propoxyhexane;2-sulfobutanedioic acid?
The IUPAC name of potassium;1-propoxyhexane;2-sulfobutanedioic acid (CID 122610897) is potassium;1-propoxyhexane;2-sulfobutanedioic acid.
What is the SMILES notation for potassium;1-propoxyhexane;2-sulfobutanedioic acid?
The canonical SMILES for potassium;1-propoxyhexane;2-sulfobutanedioic acid is CC[CH-]OCCCCCC.O=C(O)CC(C(=O)O)S(=O)(=O)O.[K+].
What is the InChIKey of potassium;1-propoxyhexane;2-sulfobutanedioic acid?
The InChIKey is SCHKYIAFXIGYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19O.C4H6O7S.K/c1-3-5-6-7-9-10-8-4-2;5-3(6)1-2(4(7)8)12(9,10)11;/h8H,3-7,9H2,1-2H3;2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);/q-1;;+1.
What are the key properties of potassium;1-propoxyhexane;2-sulfobutanedioic acid?
potassium;1-propoxyhexane;2-sulfobutanedioic acid has a molecular weight of 380.50 g/mol, XLogP of -1.04, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;1-propoxyhexane;2-sulfobutanedioic acid is sourced from PubChem (CID 122610897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).