6-butoxy-4-oxo-3-sulfonatohexanoate

C10H16O7S-2 — CID 58669244

IUPAC6-butoxy-4-oxo-3-sulfonatohexanoate
SMILESCCCCOCCC(=O)C(CC(=O)[O-])S(=O)(=O)[O-]
InChIInChI=1S/C10H18O7S/c1-2-3-5-17-6-4-8(11)9(7-10(12)13)18(14,15)16/h9H,2-7H2,1H3,(H,12,13)(H,14,15,16)/p-2
InChIKeyISRMKEMKKYBFDC-UHFFFAOYSA-L
MW280.30 g/mol
LogP-1.18
Rot. Bonds10

About 6-butoxy-4-oxo-3-sulfonatohexanoate

6-butoxy-4-oxo-3-sulfonatohexanoate (PubChem CID 58669244) has the molecular formula C10H16O7S-2 and a molecular weight of 280.30 g/mol. Its IUPAC name is 6-butoxy-4-oxo-3-sulfonatohexanoate.

Molecular Properties

Compound Name6-butoxy-4-oxo-3-sulfonatohexanoate
PubChem CID58669244
Molecular FormulaC10H16O7S-2
Molecular Weight280.30 g/mol
Exact Mass280.06
IUPAC Name6-butoxy-4-oxo-3-sulfonatohexanoate
SMILESCCCCOCCC(=O)C(CC(=O)[O-])S(=O)(=O)[O-]
InChIInChI=1S/C10H18O7S/c1-2-3-5-17-6-4-8(11)9(7-10(12)13)18(14,15)16/h9H,2-7H2,1H3,(H,12,13)(H,14,15,16)/p-2
InChIKeyISRMKEMKKYBFDC-UHFFFAOYSA-L
XLogP-1.18
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 5-1.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfonatobutanoate
CID 53428491
diazanium;4-dodecoxy-4-oxo-3-sulfonatobutanoate
CID 10386284
11-butoxyundecanoate
CID 7614560
diazanium;4-[2-(dodecanoylamino)ethoxy]-4-oxo-3-sulfonatobutanoate
CID 118856101
disodium;4-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-3-sulfonatobutanoate
CID 6436608
sodium 1-hydroxy-3-oxoicosane-2-sulfonate
CID 87069126
sodium 4-decoxy-4-oxo-3-sulfobutanoate
CID 161399413
trisodium;methanamine;2-sulfonatobutanedioate
CID 172858527
formaldehyde;4-oxo-3-sulfonatopentanoate
CID 90901620
1-butoxybutane;propan-2-one
CID 18424800
sodium;1-decoxydecane;acetate
CID 154928791
sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethene
CID 158746745

Frequently Asked Questions

What is the IUPAC name of 6-butoxy-4-oxo-3-sulfonatohexanoate?
The IUPAC name of 6-butoxy-4-oxo-3-sulfonatohexanoate (CID 58669244) is 6-butoxy-4-oxo-3-sulfonatohexanoate.
What is the SMILES notation for 6-butoxy-4-oxo-3-sulfonatohexanoate?
The canonical SMILES for 6-butoxy-4-oxo-3-sulfonatohexanoate is CCCCOCCC(=O)C(CC(=O)[O-])S(=O)(=O)[O-].
What is the InChIKey of 6-butoxy-4-oxo-3-sulfonatohexanoate?
The InChIKey is ISRMKEMKKYBFDC-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H18O7S/c1-2-3-5-17-6-4-8(11)9(7-10(12)13)18(14,15)16/h9H,2-7H2,1H3,(H,12,13)(H,14,15,16)/p-2.
What are the key properties of 6-butoxy-4-oxo-3-sulfonatohexanoate?
6-butoxy-4-oxo-3-sulfonatohexanoate has a molecular weight of 280.30 g/mol, XLogP of -1.18, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-4-oxo-3-sulfonatohexanoate is sourced from PubChem (CID 58669244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).