3-[bis(benzenesulfonyl)-fluoromethyl]cycloheptan-1-one

C20H21FO5S2 — CID 135070602

IUPAC3-[bis(benzenesulfonyl)-fluoromethyl]cycloheptan-1-one
SMILESO=C1CCCCC(C(F)(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H21FO5S2/c21-20(16-9-7-8-10-17(22)15-16,27(23,24)18-11-3-1-4-12-18)28(25,26)19-13-5-2-6-14-19/h1-6,11-14,16H,7-10,15H2
InChIKeyYCZQNFUSZGAOSZ-UHFFFAOYSA-N
MW424.52 g/mol
LogP3.71
Rot. Bonds5

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

3-[bis(benzenesulfonyl)-fluoromethyl]cycloheptan-1-one (PubChem CID 135070602) has the molecular formula C20H21FO5S2 and a molecular weight of 424.52 g/mol. Its IUPAC name is 3-[bis(benzenesulfonyl)-fluoromethyl]cycloheptan-1-one.

Molecular Properties

Compound Name3-[bis(benzenesulfonyl)-fluoromethyl]cycloheptan-1-one
PubChem CID135070602
Molecular FormulaC20H21FO5S2
Molecular Weight424.52 g/mol
Exact Mass424.08
IUPAC Name3-[bis(benzenesulfonyl)-fluoromethyl]cycloheptan-1-one
SMILESO=C1CCCCC(C(F)(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H21FO5S2/c21-20(16-9-7-8-10-17(22)15-16,27(23,24)18-11-3-1-4-12-18)28(25,26)19-13-5-2-6-14-19/h1-6,11-14,16H,7-10,15H2
InChIKeyYCZQNFUSZGAOSZ-UHFFFAOYSA-N
XLogP3.71
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.71
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
4,4-Bis(benzenesulfonyl)-4-fluoro-3-methyl-1-phenylbutan-1-one
CID 44231863
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
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-one
CID 101477173
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]cyclopentan-1-one
CID 101477175
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanal
CID 135019279
(3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methyl-1-phenylbutan-1-one
CID 135056193
(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutanal
CID 135060781
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexanal
CID 135060793
4-[Bis(benzenesulfonyl)-fluoromethyl]hexan-2-one
CID 135070601

Frequently Asked Questions

What is the IUPAC name of 3-[bis(benzenesulfonyl)-fluoromethyl]cycloheptan-1-one?
The IUPAC name of 3-[bis(benzenesulfonyl)-fluoromethyl]cycloheptan-1-one (CID 135070602) is 3-[bis(benzenesulfonyl)-fluoromethyl]cycloheptan-1-one.
What is the SMILES notation for 3-[bis(benzenesulfonyl)-fluoromethyl]cycloheptan-1-one?
The canonical SMILES for 3-[bis(benzenesulfonyl)-fluoromethyl]cycloheptan-1-one is O=C1CCCCC(C(F)(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 3-[bis(benzenesulfonyl)-fluoromethyl]cycloheptan-1-one?
The InChIKey is YCZQNFUSZGAOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FO5S2/c21-20(16-9-7-8-10-17(22)15-16,27(23,24)18-11-3-1-4-12-18)28(25,26)19-13-5-2-6-14-19/h1-6,11-14,16H,7-10,15H2.
What are the key properties of 3-[bis(benzenesulfonyl)-fluoromethyl]cycloheptan-1-one?
3-[bis(benzenesulfonyl)-fluoromethyl]cycloheptan-1-one has a molecular weight of 424.52 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(benzenesulfonyl)-fluoromethyl]cycloheptan-1-one is sourced from PubChem (CID 135070602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).