[6-(benzenesulfonyl)-6,6-difluorohexyl] benzoate

C19H20F2O4S — CID 163297658

IUPAC[6-(benzenesulfonyl)-6,6-difluorohexyl] benzoate
SMILESO=C(OCCCCCC(F)(F)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H20F2O4S/c20-19(21,26(23,24)17-12-6-2-7-13-17)14-8-3-9-15-25-18(22)16-10-4-1-5-11-16/h1-2,4-7,10-13H,3,8-9,14-15H2
InChIKeyBCBBBOCZSCYRJG-UHFFFAOYSA-N
MW382.43 g/mol
LogP4.47
Rot. Bonds9

About [6-(benzenesulfonyl)-6,6-difluorohexyl] benzoate

[6-(benzenesulfonyl)-6,6-difluorohexyl] benzoate (PubChem CID 163297658) has the molecular formula C19H20F2O4S and a molecular weight of 382.43 g/mol. Its IUPAC name is [6-(benzenesulfonyl)-6,6-difluorohexyl] benzoate.

Molecular Properties

Compound Name[6-(benzenesulfonyl)-6,6-difluorohexyl] benzoate
PubChem CID163297658
Molecular FormulaC19H20F2O4S
Molecular Weight382.43 g/mol
Exact Mass382.11
IUPAC Name[6-(benzenesulfonyl)-6,6-difluorohexyl] benzoate
SMILESO=C(OCCCCCC(F)(F)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H20F2O4S/c20-19(21,26(23,24)17-12-6-2-7-13-17)14-8-3-9-15-25-18(22)16-10-4-1-5-11-16/h1-2,4-7,10-13H,3,8-9,14-15H2
InChIKeyBCBBBOCZSCYRJG-UHFFFAOYSA-N
XLogP4.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 54.47
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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Related Compounds

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CID 5090
MF-tricyclic
CID 127923
3-(3-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5H-furan-2-one
CID 9923656
2(5H)-Furanone, 3-(4-fluorophenyl)-4-[4-(methylsulfonyl)phenyl]-
CID 10830394
3-(4-(111C)methylsulfonylphenyl)-4-phenyl-2H-furan-5-one
CID 59738823
Benzoic acid, 4,4'-sulfonylbis-, 1,1'-dibutyl ester
CID 77592
Dimethyl 4,4'-sulphonyldibenzoate
CID 77583
Benzyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
CID 1310026
2,3,4,5,6-Pentafluoro-benzoic acid 2-(4-sulfamoyl-phenyl)-ethyl ester
CID 10834502
2,3,4,5,6-Pentafluoro-benzoic acid 4-sulfamoyl-benzyl ester
CID 11794202
3-(4-Fluorophenyl)-4-[4-(methylsulfonyl)phenyl]-5-(2,2,2-trifluoroethoxy)-5-methyl-2,5-dihydrofuran-2-one
CID 44272279
(2E)-(4-benzoyloxy)but-2-enyl-4-(aminosulfonyl)benzoate
CID 44405764

Frequently Asked Questions

What is the IUPAC name of [6-(benzenesulfonyl)-6,6-difluorohexyl] benzoate?
The IUPAC name of [6-(benzenesulfonyl)-6,6-difluorohexyl] benzoate (CID 163297658) is [6-(benzenesulfonyl)-6,6-difluorohexyl] benzoate.
What is the SMILES notation for [6-(benzenesulfonyl)-6,6-difluorohexyl] benzoate?
The canonical SMILES for [6-(benzenesulfonyl)-6,6-difluorohexyl] benzoate is O=C(OCCCCCC(F)(F)S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [6-(benzenesulfonyl)-6,6-difluorohexyl] benzoate?
The InChIKey is BCBBBOCZSCYRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2O4S/c20-19(21,26(23,24)17-12-6-2-7-13-17)14-8-3-9-15-25-18(22)16-10-4-1-5-11-16/h1-2,4-7,10-13H,3,8-9,14-15H2.
What are the key properties of [6-(benzenesulfonyl)-6,6-difluorohexyl] benzoate?
[6-(benzenesulfonyl)-6,6-difluorohexyl] benzoate has a molecular weight of 382.43 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(benzenesulfonyl)-6,6-difluorohexyl] benzoate is sourced from PubChem (CID 163297658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).