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

C18H17FO5S2 — CID 101477175

IUPAC(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]cyclopentan-1-one
SMILESO=C1CC[C@@H](C(F)(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C18H17FO5S2/c19-18(14-11-12-15(20)13-14,25(21,22)16-7-3-1-4-8-16)26(23,24)17-9-5-2-6-10-17/h1-10,14H,11-13H2/t14-/m1/s1
InChIKeyNQIWPNKXOFASFH-CQSZACIVSA-N
MW396.46 g/mol
LogP2.93
Rot. Bonds5

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

(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]cyclopentan-1-one (PubChem CID 101477175) has the molecular formula C18H17FO5S2 and a molecular weight of 396.46 g/mol. Its IUPAC name is (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]cyclopentan-1-one.

Molecular Properties

Compound Name(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]cyclopentan-1-one
PubChem CID101477175
Molecular FormulaC18H17FO5S2
Molecular Weight396.46 g/mol
Exact Mass396.05
IUPAC Name(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]cyclopentan-1-one
SMILESO=C1CC[C@@H](C(F)(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C18H17FO5S2/c19-18(14-11-12-15(20)13-14,25(21,22)16-7-3-1-4-8-16)26(23,24)17-9-5-2-6-10-17/h1-10,14H,11-13H2/t14-/m1/s1
InChIKeyNQIWPNKXOFASFH-CQSZACIVSA-N
XLogP2.93
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-(Phenylsulfonyl)-2,3-butadienyl)cyclohexanone
CID 379026
3-(((4-Fluorophenyl)sulfonyl)methyl)cyclopentan-1-one
CID 134820878
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
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-one
CID 101477173
1-[6-(Benzenesulfonyl)cyclohex-3-en-1-yl]-2,2,2-trifluoroethanone
CID 134852679
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanal
CID 135019279
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexanal
CID 135060793
(3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methylbutanal
CID 135061127
4-[Bis(benzenesulfonyl)-fluoromethyl]hexan-2-one
CID 135070601
3-[Bis(benzenesulfonyl)-fluoromethyl]cycloheptan-1-one
CID 135070602

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]cyclopentan-1-one?
The IUPAC name of (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]cyclopentan-1-one (CID 101477175) is (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]cyclopentan-1-one.
What is the SMILES notation for (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]cyclopentan-1-one?
The canonical SMILES for (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]cyclopentan-1-one is O=C1CC[C@@H](C(F)(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]cyclopentan-1-one?
The InChIKey is NQIWPNKXOFASFH-CQSZACIVSA-N. The full InChI is InChI=1S/C18H17FO5S2/c19-18(14-11-12-15(20)13-14,25(21,22)16-7-3-1-4-8-16)26(23,24)17-9-5-2-6-10-17/h1-10,14H,11-13H2/t14-/m1/s1.
What are the key properties of (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]cyclopentan-1-one?
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]cyclopentan-1-one has a molecular weight of 396.46 g/mol, XLogP of 2.93, 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]cyclopentan-1-one is sourced from PubChem (CID 101477175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).