2-(9-fluorononoxy)-4-heptadecylbenzenesulfonic acid

C32H57FO4S — CID 18764823

IUPAC2-(9-fluorononoxy)-4-heptadecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)O)c(OCCCCCCCCCF)c1
InChIInChI=1S/C32H57FO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-24-30-25-26-32(38(34,35)36)31(29-30)37-28-23-20-17-14-16-19-22-27-33/h25-26,29H,2-24,27-28H2,1H3,(H,34,35,36)
InChIKeyPABGMJYCYDYCBB-UHFFFAOYSA-N
MW556.87 g/mol
LogP10.43
Rot. Bonds27

About 2-(9-fluorononoxy)-4-heptadecylbenzenesulfonic acid

2-(9-fluorononoxy)-4-heptadecylbenzenesulfonic acid (PubChem CID 18764823) has the molecular formula C32H57FO4S and a molecular weight of 556.87 g/mol. Its IUPAC name is 2-(9-fluorononoxy)-4-heptadecylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(9-fluorononoxy)-4-heptadecylbenzenesulfonic acid
PubChem CID18764823
Molecular FormulaC32H57FO4S
Molecular Weight556.87 g/mol
Exact Mass556.40
IUPAC Name2-(9-fluorononoxy)-4-heptadecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)O)c(OCCCCCCCCCF)c1
InChIInChI=1S/C32H57FO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-24-30-25-26-32(38(34,35)36)31(29-30)37-28-23-20-17-14-16-19-22-27-33/h25-26,29H,2-24,27-28H2,1H3,(H,34,35,36)
InChIKeyPABGMJYCYDYCBB-UHFFFAOYSA-N
XLogP10.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.87
LogP ≤ 510.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2-(9-fluorononoxy)-4-heptadecylbenzenesulfonic acid?
The IUPAC name of 2-(9-fluorononoxy)-4-heptadecylbenzenesulfonic acid (CID 18764823) is 2-(9-fluorononoxy)-4-heptadecylbenzenesulfonic acid.
What is the SMILES notation for 2-(9-fluorononoxy)-4-heptadecylbenzenesulfonic acid?
The canonical SMILES for 2-(9-fluorononoxy)-4-heptadecylbenzenesulfonic acid is CCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)O)c(OCCCCCCCCCF)c1.
What is the InChIKey of 2-(9-fluorononoxy)-4-heptadecylbenzenesulfonic acid?
The InChIKey is PABGMJYCYDYCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H57FO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-24-30-25-26-32(38(34,35)36)31(29-30)37-28-23-20-17-14-16-19-22-27-33/h25-26,29H,2-24,27-28H2,1H3,(H,34,35,36).
What are the key properties of 2-(9-fluorononoxy)-4-heptadecylbenzenesulfonic acid?
2-(9-fluorononoxy)-4-heptadecylbenzenesulfonic acid has a molecular weight of 556.87 g/mol, XLogP of 10.43, 27 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-fluorononoxy)-4-heptadecylbenzenesulfonic acid is sourced from PubChem (CID 18764823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).