[2-[5-(4-chloro-2-fluorophenyl)cyclononyl]phenyl]methyl methanesulfonate

C23H28ClFO3S — CID 156796915

IUPAC[2-[5-(4-chloro-2-fluorophenyl)cyclononyl]phenyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccccc1C1CCCCC(c2ccc(Cl)cc2F)CCC1
InChIInChI=1S/C23H28ClFO3S/c1-29(26,27)28-16-19-9-4-5-12-21(19)17-7-2-3-8-18(11-6-10-17)22-14-13-20(24)15-23(22)25/h4-5,9,12-15,17-18H,2-3,6-8,10-11,16H2,1H3
InChIKeyHXGACFUFQRTUDI-UHFFFAOYSA-N
MW438.99 g/mol
LogP6.57
Rot. Bonds5

About [2-[5-(4-chloro-2-fluorophenyl)cyclononyl]phenyl]methyl methanesulfonate

[2-[5-(4-chloro-2-fluorophenyl)cyclononyl]phenyl]methyl methanesulfonate (PubChem CID 156796915) has the molecular formula C23H28ClFO3S and a molecular weight of 438.99 g/mol. Its IUPAC name is [2-[5-(4-chloro-2-fluorophenyl)cyclononyl]phenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[2-[5-(4-chloro-2-fluorophenyl)cyclononyl]phenyl]methyl methanesulfonate
PubChem CID156796915
Molecular FormulaC23H28ClFO3S
Molecular Weight438.99 g/mol
Exact Mass438.14
IUPAC Name[2-[5-(4-chloro-2-fluorophenyl)cyclononyl]phenyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccccc1C1CCCCC(c2ccc(Cl)cc2F)CCC1
InChIInChI=1S/C23H28ClFO3S/c1-29(26,27)28-16-19-9-4-5-12-21(19)17-7-2-3-8-18(11-6-10-17)22-14-13-20(24)15-23(22)25/h4-5,9,12-15,17-18H,2-3,6-8,10-11,16H2,1H3
InChIKeyHXGACFUFQRTUDI-UHFFFAOYSA-N
XLogP6.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.99
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[5-(4-chloro-2-fluorophenyl)cyclononyl]phenyl]methyl methanesulfonate?
The IUPAC name of [2-[5-(4-chloro-2-fluorophenyl)cyclononyl]phenyl]methyl methanesulfonate (CID 156796915) is [2-[5-(4-chloro-2-fluorophenyl)cyclononyl]phenyl]methyl methanesulfonate.
What is the SMILES notation for [2-[5-(4-chloro-2-fluorophenyl)cyclononyl]phenyl]methyl methanesulfonate?
The canonical SMILES for [2-[5-(4-chloro-2-fluorophenyl)cyclononyl]phenyl]methyl methanesulfonate is CS(=O)(=O)OCc1ccccc1C1CCCCC(c2ccc(Cl)cc2F)CCC1.
What is the InChIKey of [2-[5-(4-chloro-2-fluorophenyl)cyclononyl]phenyl]methyl methanesulfonate?
The InChIKey is HXGACFUFQRTUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFO3S/c1-29(26,27)28-16-19-9-4-5-12-21(19)17-7-2-3-8-18(11-6-10-17)22-14-13-20(24)15-23(22)25/h4-5,9,12-15,17-18H,2-3,6-8,10-11,16H2,1H3.
What are the key properties of [2-[5-(4-chloro-2-fluorophenyl)cyclononyl]phenyl]methyl methanesulfonate?
[2-[5-(4-chloro-2-fluorophenyl)cyclononyl]phenyl]methyl methanesulfonate has a molecular weight of 438.99 g/mol, XLogP of 6.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(4-chloro-2-fluorophenyl)cyclononyl]phenyl]methyl methanesulfonate is sourced from PubChem (CID 156796915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).