methyl 8-(9-fluorononylsulfonyl)octanoate

C18H35FO4S — CID 101270810

IUPACmethyl 8-(9-fluorononylsulfonyl)octanoate
SMILESCOC(=O)CCCCCCCS(=O)(=O)CCCCCCCCCF
InChIInChI=1S/C18H35FO4S/c1-23-18(20)14-10-6-5-9-13-17-24(21,22)16-12-8-4-2-3-7-11-15-19/h2-17H2,1H3
InChIKeyUDKJUWIYOLZBEV-UHFFFAOYSA-N
MW366.54 g/mol
LogP4.61
Rot. Bonds17

About methyl 8-(9-fluorononylsulfonyl)octanoate

methyl 8-(9-fluorononylsulfonyl)octanoate (PubChem CID 101270810) has the molecular formula C18H35FO4S and a molecular weight of 366.54 g/mol. Its IUPAC name is methyl 8-(9-fluorononylsulfonyl)octanoate.

Molecular Properties

Compound Namemethyl 8-(9-fluorononylsulfonyl)octanoate
PubChem CID101270810
Molecular FormulaC18H35FO4S
Molecular Weight366.54 g/mol
Exact Mass366.22
IUPAC Namemethyl 8-(9-fluorononylsulfonyl)octanoate
SMILESCOC(=O)CCCCCCCS(=O)(=O)CCCCCCCCCF
InChIInChI=1S/C18H35FO4S/c1-23-18(20)14-10-6-5-9-13-17-24(21,22)16-12-8-4-2-3-7-11-15-19/h2-17H2,1H3
InChIKeyUDKJUWIYOLZBEV-UHFFFAOYSA-N
XLogP4.61
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.54
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Octadecanoic acid, 2-sulfo-, 1-methyl ester, sodium salt (1:1)
CID 517098
Hexadecanoic acid, 2-sulfo-, 1-methyl ester, sodium salt (1:1)
CID 23695543
Octadecanoic acid, 2-sulfo-, 1-methyl ester
CID 18317
Hexadecanoic acid, 2-sulfo-, 1-methyl ester
CID 100863
Octadecanoic acid, 10-sulfo-, 1-methyl ester, sodium salt (1:1)
CID 23668640
Methyl 9-thia-octadecanoate
CID 4283518
Methyl 10-thia-octadecanoate
CID 15544279
Methyl 7-(10-fluorodecylsulfanyl)heptanoate
CID 85958223
Methyl 10-(7-fluoroheptylsulfanyl)decanoate
CID 85958225
Methyl 7-(10-fluorodecylsulfinyl)heptanoate
CID 85958226
Methyl 10-(7-fluoroheptylsulfinyl)decanoate
CID 85958227
Methyl 7-(10-fluorodecylsulfonyl)heptanoate
CID 85958229

Frequently Asked Questions

What is the IUPAC name of methyl 8-(9-fluorononylsulfonyl)octanoate?
The IUPAC name of methyl 8-(9-fluorononylsulfonyl)octanoate (CID 101270810) is methyl 8-(9-fluorononylsulfonyl)octanoate.
What is the SMILES notation for methyl 8-(9-fluorononylsulfonyl)octanoate?
The canonical SMILES for methyl 8-(9-fluorononylsulfonyl)octanoate is COC(=O)CCCCCCCS(=O)(=O)CCCCCCCCCF.
What is the InChIKey of methyl 8-(9-fluorononylsulfonyl)octanoate?
The InChIKey is UDKJUWIYOLZBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35FO4S/c1-23-18(20)14-10-6-5-9-13-17-24(21,22)16-12-8-4-2-3-7-11-15-19/h2-17H2,1H3.
What are the key properties of methyl 8-(9-fluorononylsulfonyl)octanoate?
methyl 8-(9-fluorononylsulfonyl)octanoate has a molecular weight of 366.54 g/mol, XLogP of 4.61, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(9-fluorononylsulfonyl)octanoate is sourced from PubChem (CID 101270810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).