[5-(benzenesulfonyl)-5,5-difluoropentyl] 4-methoxybenzoate

C19H20F2O5S — CID 163297773

IUPAC[5-(benzenesulfonyl)-5,5-difluoropentyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCCCC(F)(F)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C19H20F2O5S/c1-25-16-11-9-15(10-12-16)18(22)26-14-6-5-13-19(20,21)27(23,24)17-7-3-2-4-8-17/h2-4,7-12H,5-6,13-14H2,1H3
InChIKeyHSWIMWYZABJHCS-UHFFFAOYSA-N
MW398.43 g/mol
LogP4.09
Rot. Bonds9

About [5-(benzenesulfonyl)-5,5-difluoropentyl] 4-methoxybenzoate

[5-(benzenesulfonyl)-5,5-difluoropentyl] 4-methoxybenzoate (PubChem CID 163297773) has the molecular formula C19H20F2O5S and a molecular weight of 398.43 g/mol. Its IUPAC name is [5-(benzenesulfonyl)-5,5-difluoropentyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[5-(benzenesulfonyl)-5,5-difluoropentyl] 4-methoxybenzoate
PubChem CID163297773
Molecular FormulaC19H20F2O5S
Molecular Weight398.43 g/mol
Exact Mass398.10
IUPAC Name[5-(benzenesulfonyl)-5,5-difluoropentyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCCCC(F)(F)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C19H20F2O5S/c1-25-16-11-9-15(10-12-16)18(22)26-14-6-5-13-19(20,21)27(23,24)17-7-3-2-4-8-17/h2-4,7-12H,5-6,13-14H2,1H3
InChIKeyHSWIMWYZABJHCS-UHFFFAOYSA-N
XLogP4.09
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4'-Methoxy-2-(phenylsulfonyl)acetophenone
CID 4271571
Ethyl 4-(styrylsulfonyloxy)benzoate
CID 5863774
3-(benzenesulfonyl)-2-oxo-2H-chromene-6-carboxylic acid
CID 7185002
Methyl 4-[(4-methylbenzenesulfonyl)oxy]benzoate
CID 1771995
Methyl 4-(benzenesulfonyloxy)benzoate
CID 2901982
1,1'-(1,6-Hexanediyl) bis(4-methoxybenzoate)
CID 4926787
Ethyl 3-methoxy-4-[(phenylsulfonyl)oxy]benzoate
CID 1732090
1-(4-Methoxyphenyl)-3-[(4-methylphenyl)sulfonyl]-1-propanone
CID 3552700
3-[(4-fluorophenyl)sulfonyl]-2-oxo-2H-chromene-6-carboxylic acid
CID 7185004
Acetic acid 3-[4-(4-methanesulfonyl-phenyl)-2-oxo-2,5-dihydro-furan-3-yl]-phenyl ester
CID 10044786
3-(4-Methanesulfonyl-phenyl)-6-(4-methoxy-phenyl)-4-phenyl-pyran-2-one
CID 10071460
Acetic acid 4-[4-(4-methanesulfonyl-phenyl)-2-oxo-2,5-dihydro-furan-3-yl]-phenyl ester
CID 10090654

Frequently Asked Questions

What is the IUPAC name of [5-(benzenesulfonyl)-5,5-difluoropentyl] 4-methoxybenzoate?
The IUPAC name of [5-(benzenesulfonyl)-5,5-difluoropentyl] 4-methoxybenzoate (CID 163297773) is [5-(benzenesulfonyl)-5,5-difluoropentyl] 4-methoxybenzoate.
What is the SMILES notation for [5-(benzenesulfonyl)-5,5-difluoropentyl] 4-methoxybenzoate?
The canonical SMILES for [5-(benzenesulfonyl)-5,5-difluoropentyl] 4-methoxybenzoate is COc1ccc(C(=O)OCCCCC(F)(F)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [5-(benzenesulfonyl)-5,5-difluoropentyl] 4-methoxybenzoate?
The InChIKey is HSWIMWYZABJHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2O5S/c1-25-16-11-9-15(10-12-16)18(22)26-14-6-5-13-19(20,21)27(23,24)17-7-3-2-4-8-17/h2-4,7-12H,5-6,13-14H2,1H3.
What are the key properties of [5-(benzenesulfonyl)-5,5-difluoropentyl] 4-methoxybenzoate?
[5-(benzenesulfonyl)-5,5-difluoropentyl] 4-methoxybenzoate has a molecular weight of 398.43 g/mol, XLogP of 4.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzenesulfonyl)-5,5-difluoropentyl] 4-methoxybenzoate is sourced from PubChem (CID 163297773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).