methyl 9-(8-fluorooctylsulfonyl)nonanoate

C18H35FO4S — CID 101270811

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

About methyl 9-(8-fluorooctylsulfonyl)nonanoate

methyl 9-(8-fluorooctylsulfonyl)nonanoate (PubChem CID 101270811) has the molecular formula C18H35FO4S and a molecular weight of 366.54 g/mol. Its IUPAC name is methyl 9-(8-fluorooctylsulfonyl)nonanoate.

Molecular Properties

Compound Namemethyl 9-(8-fluorooctylsulfonyl)nonanoate
PubChem CID101270811
Molecular FormulaC18H35FO4S
Molecular Weight366.54 g/mol
Exact Mass366.22
IUPAC Namemethyl 9-(8-fluorooctylsulfonyl)nonanoate
SMILESCOC(=O)CCCCCCCCS(=O)(=O)CCCCCCCCF
InChIInChI=1S/C18H35FO4S/c1-23-18(20)14-10-6-2-4-8-12-16-24(21,22)17-13-9-5-3-7-11-15-19/h2-17H2,1H3
InChIKeyPNFVZJBJDMDOGF-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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Frequently Asked Questions

What is the IUPAC name of methyl 9-(8-fluorooctylsulfonyl)nonanoate?
The IUPAC name of methyl 9-(8-fluorooctylsulfonyl)nonanoate (CID 101270811) is methyl 9-(8-fluorooctylsulfonyl)nonanoate.
What is the SMILES notation for methyl 9-(8-fluorooctylsulfonyl)nonanoate?
The canonical SMILES for methyl 9-(8-fluorooctylsulfonyl)nonanoate is COC(=O)CCCCCCCCS(=O)(=O)CCCCCCCCF.
What is the InChIKey of methyl 9-(8-fluorooctylsulfonyl)nonanoate?
The InChIKey is PNFVZJBJDMDOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35FO4S/c1-23-18(20)14-10-6-2-4-8-12-16-24(21,22)17-13-9-5-3-7-11-15-19/h2-17H2,1H3.
What are the key properties of methyl 9-(8-fluorooctylsulfonyl)nonanoate?
methyl 9-(8-fluorooctylsulfonyl)nonanoate 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 9-(8-fluorooctylsulfonyl)nonanoate is sourced from PubChem (CID 101270811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).