4-[bis(benzenesulfonyl)-fluoromethyl]hexan-2-one

C19H21FO5S2 — CID 135070601

IUPAC4-[bis(benzenesulfonyl)-fluoromethyl]hexan-2-one
SMILESCCC(CC(C)=O)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H21FO5S2/c1-3-16(14-15(2)21)19(20,26(22,23)17-10-6-4-7-11-17)27(24,25)18-12-8-5-9-13-18/h4-13,16H,3,14H2,1-2H3
InChIKeyRSHBNQFMMXHUJG-UHFFFAOYSA-N
MW412.50 g/mol
LogP3.56
Rot. Bonds8

About 4-[bis(benzenesulfonyl)-fluoromethyl]hexan-2-one

4-[bis(benzenesulfonyl)-fluoromethyl]hexan-2-one (PubChem CID 135070601) has the molecular formula C19H21FO5S2 and a molecular weight of 412.50 g/mol. Its IUPAC name is 4-[bis(benzenesulfonyl)-fluoromethyl]hexan-2-one.

Molecular Properties

Compound Name4-[bis(benzenesulfonyl)-fluoromethyl]hexan-2-one
PubChem CID135070601
Molecular FormulaC19H21FO5S2
Molecular Weight412.50 g/mol
Exact Mass412.08
IUPAC Name4-[bis(benzenesulfonyl)-fluoromethyl]hexan-2-one
SMILESCCC(CC(C)=O)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H21FO5S2/c1-3-16(14-15(2)21)19(20,26(22,23)17-10-6-4-7-11-17)27(24,25)18-12-8-5-9-13-18/h4-13,16H,3,14H2,1-2H3
InChIKeyRSHBNQFMMXHUJG-UHFFFAOYSA-N
XLogP3.56
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(2-oxopropyl)cyclohexan-1-one
CID 25163011
2-(2-(Phenylsulfonyl)-2,3-butadienyl)cyclohexanone
CID 379026
1,3-Bis-(toluene-4-sulfonyl)-propan-2-one
CID 4098479
5,5-Bis(benzenesulfonyl)-5-fluoro-4-(4-fluorophenyl)pentan-2-one
CID 135068002
5,5-Bis(benzenesulfonyl)-5-fluoro-4-phenylpentan-2-one
CID 135070336
3-[Bis(benzenesulfonyl)-fluoromethyl]pentanal
CID 135070963
(E,3S)-3-[bis(benzenesulfonyl)-fluoromethyl]hex-4-enal
CID 44208037
[(E,2S)-1-(benzenesulfonyl)-2-ethenyl-1-fluoropent-3-enyl]sulfonylbenzene
CID 44519651
[(2R)-1-(benzenesulfonyl)-1-fluoro-2-methylbut-3-enyl]sulfonylbenzene
CID 44519652
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-one
CID 101477173
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]cyclopentan-1-one
CID 101477175
1-[6-(Benzenesulfonyl)cyclohex-3-en-1-yl]-2,2,2-trifluoroethanone
CID 134852679

Frequently Asked Questions

What is the IUPAC name of 4-[bis(benzenesulfonyl)-fluoromethyl]hexan-2-one?
The IUPAC name of 4-[bis(benzenesulfonyl)-fluoromethyl]hexan-2-one (CID 135070601) is 4-[bis(benzenesulfonyl)-fluoromethyl]hexan-2-one.
What is the SMILES notation for 4-[bis(benzenesulfonyl)-fluoromethyl]hexan-2-one?
The canonical SMILES for 4-[bis(benzenesulfonyl)-fluoromethyl]hexan-2-one is CCC(CC(C)=O)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[bis(benzenesulfonyl)-fluoromethyl]hexan-2-one?
The InChIKey is RSHBNQFMMXHUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FO5S2/c1-3-16(14-15(2)21)19(20,26(22,23)17-10-6-4-7-11-17)27(24,25)18-12-8-5-9-13-18/h4-13,16H,3,14H2,1-2H3.
What are the key properties of 4-[bis(benzenesulfonyl)-fluoromethyl]hexan-2-one?
4-[bis(benzenesulfonyl)-fluoromethyl]hexan-2-one has a molecular weight of 412.50 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(benzenesulfonyl)-fluoromethyl]hexan-2-one is sourced from PubChem (CID 135070601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).