sodium;4-(1-fluorobutoxy)-4-oxo-3-sulfobutanoate;bis(heptane)

C22H44FNaO7S — CID 173402222

IUPACsodium;4-(1-fluorobutoxy)-4-oxo-3-sulfobutanoate;bis(heptane)
SMILESCCCC(F)OC(=O)C(CC(=O)[O-])S(=O)(=O)O.CCCCCCC.CCCCCCC.[Na+]
InChIInChI=1S/C8H13FO7S.2C7H16.Na/c1-2-3-6(9)16-8(12)5(4-7(10)11)17(13,14)15;2*1-3-5-7-6-4-2;/h5-6H,2-4H2,1H3,(H,10,11)(H,13,14,15);2*3-7H2,1-2H3;/q;;;+1/p-1
InChIKeyYMKQVQWJOMNKKU-UHFFFAOYSA-M
MW494.64 g/mol
LogP1.98
Rot. Bonds15

About sodium;4-(1-fluorobutoxy)-4-oxo-3-sulfobutanoate;bis(heptane)

sodium;4-(1-fluorobutoxy)-4-oxo-3-sulfobutanoate;bis(heptane) (PubChem CID 173402222) has the molecular formula C22H44FNaO7S and a molecular weight of 494.64 g/mol. Its IUPAC name is sodium;4-(1-fluorobutoxy)-4-oxo-3-sulfobutanoate;bis(heptane).

Molecular Properties

Compound Namesodium;4-(1-fluorobutoxy)-4-oxo-3-sulfobutanoate;bis(heptane)
PubChem CID173402222
Molecular FormulaC22H44FNaO7S
Molecular Weight494.64 g/mol
Exact Mass494.27
IUPAC Namesodium;4-(1-fluorobutoxy)-4-oxo-3-sulfobutanoate;bis(heptane)
SMILESCCCC(F)OC(=O)C(CC(=O)[O-])S(=O)(=O)O.CCCCCCC.CCCCCCC.[Na+]
InChIInChI=1S/C8H13FO7S.2C7H16.Na/c1-2-3-6(9)16-8(12)5(4-7(10)11)17(13,14)15;2*1-3-5-7-6-4-2;/h5-6H,2-4H2,1H3,(H,10,11)(H,13,14,15);2*3-7H2,1-2H3;/q;;;+1/p-1
InChIKeyYMKQVQWJOMNKKU-UHFFFAOYSA-M
XLogP1.98
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 51.98
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

sodium 4-decoxy-4-oxo-3-sulfobutanoate
CID 161399413
disodium;hexadecane;2-sulfobutanedioate
CID 173377291
sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethene
CID 158746745
disodium bis(4-(9-methylheptadecan-9-ylperoxy)-4-oxo-3-sulfobutanoate)
CID 173452316
sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethane-1,2-diol;prop-1-ene
CID 173494370
sodium 2-sulfododecanoate
CID 23687743
disodium;hydride;4-octadecan-9-yloxy-4-oxo-3-sulfobutanoic acid
CID 173009951
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
CID 172742887
sodium;1,4-di(hexan-2-yloxy)-1,4-dioxobutane-2-sulfonic acid;hydride
CID 173069796
1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
(2R)-1-ethoxy-1-oxododecane-2-sulfonic acid
CID 96570930
potassium 2-sulfohexadecanoate
CID 87204101

Frequently Asked Questions

What is the IUPAC name of sodium;4-(1-fluorobutoxy)-4-oxo-3-sulfobutanoate;bis(heptane)?
The IUPAC name of sodium;4-(1-fluorobutoxy)-4-oxo-3-sulfobutanoate;bis(heptane) (CID 173402222) is sodium;4-(1-fluorobutoxy)-4-oxo-3-sulfobutanoate;bis(heptane).
What is the SMILES notation for sodium;4-(1-fluorobutoxy)-4-oxo-3-sulfobutanoate;bis(heptane)?
The canonical SMILES for sodium;4-(1-fluorobutoxy)-4-oxo-3-sulfobutanoate;bis(heptane) is CCCC(F)OC(=O)C(CC(=O)[O-])S(=O)(=O)O.CCCCCCC.CCCCCCC.[Na+].
What is the InChIKey of sodium;4-(1-fluorobutoxy)-4-oxo-3-sulfobutanoate;bis(heptane)?
The InChIKey is YMKQVQWJOMNKKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H13FO7S.2C7H16.Na/c1-2-3-6(9)16-8(12)5(4-7(10)11)17(13,14)15;2*1-3-5-7-6-4-2;/h5-6H,2-4H2,1H3,(H,10,11)(H,13,14,15);2*3-7H2,1-2H3;/q;;;+1/p-1.
What are the key properties of sodium;4-(1-fluorobutoxy)-4-oxo-3-sulfobutanoate;bis(heptane)?
sodium;4-(1-fluorobutoxy)-4-oxo-3-sulfobutanoate;bis(heptane) has a molecular weight of 494.64 g/mol, XLogP of 1.98, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-(1-fluorobutoxy)-4-oxo-3-sulfobutanoate;bis(heptane) is sourced from PubChem (CID 173402222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).