(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-one

C19H19FO5S2 — CID 101477173

IUPAC(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-one
SMILESO=C1CCC[C@@H](C(F)(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C19H19FO5S2/c20-19(15-8-7-9-16(21)14-15,26(22,23)17-10-3-1-4-11-17)27(24,25)18-12-5-2-6-13-18/h1-6,10-13,15H,7-9,14H2/t15-/m1/s1
InChIKeyRIIJTPFZMYCTID-OAHLLOKOSA-N
MW410.49 g/mol
LogP3.32
Rot. Bonds5

About (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-one

(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-one (PubChem CID 101477173) has the molecular formula C19H19FO5S2 and a molecular weight of 410.49 g/mol. Its IUPAC name is (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-one.

Molecular Properties

Compound Name(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-one
PubChem CID101477173
Molecular FormulaC19H19FO5S2
Molecular Weight410.49 g/mol
Exact Mass410.07
IUPAC Name(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-one
SMILESO=C1CCC[C@@H](C(F)(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C19H19FO5S2/c20-19(15-8-7-9-16(21)14-15,26(22,23)17-10-3-1-4-11-17)27(24,25)18-12-5-2-6-13-18/h1-6,10-13,15H,7-9,14H2/t15-/m1/s1
InChIKeyRIIJTPFZMYCTID-OAHLLOKOSA-N
XLogP3.32
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(2R,3R)-2-(benzenesulfonyl)-2-benzyl-3-(2-oxopropyl)cyclohexan-1-one
CID 25163012
1,1-Diphenyl-3-(phenylsulfonyl)propan-2-one
CID 44437611
3-(Tris(phenylthio)methyl)cyclohexanone
CID 329223
2-(2-(Phenylsulfonyl)-2,3-butadienyl)cyclohexanone
CID 379026
1-(Benzenesulfonyl)-1,3-diphenylpropan-2-one
CID 357758
1,5-Bis(benzenesulfonyl)-1,5-diphenyl-pentan-3-one
CID 71570035
4,4-Bis(benzenesulfonyl)-4-fluoro-3-methyl-1-phenylbutan-1-one
CID 44231863
4,4-Bis(benzenesulfonyl)-4-fluoro-1,3-diphenylbutan-1-one
CID 101855326
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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-one?
The IUPAC name of (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-one (CID 101477173) is (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-one.
What is the SMILES notation for (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-one?
The canonical SMILES for (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-one is O=C1CCC[C@@H](C(F)(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-one?
The InChIKey is RIIJTPFZMYCTID-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H19FO5S2/c20-19(15-8-7-9-16(21)14-15,26(22,23)17-10-3-1-4-11-17)27(24,25)18-12-5-2-6-13-18/h1-6,10-13,15H,7-9,14H2/t15-/m1/s1.
What are the key properties of (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-one?
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-one has a molecular weight of 410.49 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-one is sourced from PubChem (CID 101477173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).