methyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate

C22H22F2O4S2 — CID 59487840

IUPACmethyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate
SMILESCOC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)CCCC[C@H]1CCSS1
InChIInChI=1S/C22H22F2O4S2/c1-27-22(26)18-12-14(17-8-7-15(23)13-19(17)24)6-9-20(18)28-21(25)5-3-2-4-16-10-11-29-30-16/h6-9,12-13,16H,2-5,10-11H2,1H3/t16-/m0/s1
InChIKeyYKXVMNPTMQFKTJ-INIZCTEOSA-N
MW452.54 g/mol
LogP6.04
Rot. Bonds8

About methyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate

methyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate (PubChem CID 59487840) has the molecular formula C22H22F2O4S2 and a molecular weight of 452.54 g/mol. Its IUPAC name is methyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate.

Molecular Properties

Compound Namemethyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate
PubChem CID59487840
Molecular FormulaC22H22F2O4S2
Molecular Weight452.54 g/mol
Exact Mass452.09
IUPAC Namemethyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate
SMILESCOC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)CCCC[C@H]1CCSS1
InChIInChI=1S/C22H22F2O4S2/c1-27-22(26)18-12-14(17-8-7-15(23)13-19(17)24)6-9-20(18)28-21(25)5-3-2-4-16-10-11-29-30-16/h6-9,12-13,16H,2-5,10-11H2,1H3/t16-/m0/s1
InChIKeyYKXVMNPTMQFKTJ-INIZCTEOSA-N
XLogP6.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate?
The IUPAC name of methyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate (CID 59487840) is methyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate.
What is the SMILES notation for methyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate?
The canonical SMILES for methyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate is COC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)CCCC[C@H]1CCSS1.
What is the InChIKey of methyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate?
The InChIKey is YKXVMNPTMQFKTJ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22F2O4S2/c1-27-22(26)18-12-14(17-8-7-15(23)13-19(17)24)6-9-20(18)28-21(25)5-3-2-4-16-10-11-29-30-16/h6-9,12-13,16H,2-5,10-11H2,1H3/t16-/m0/s1.
What are the key properties of methyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate?
methyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate has a molecular weight of 452.54 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate is sourced from PubChem (CID 59487840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).