(1R,4S,6S)-6-(benzenesulfonylmethyl)bicyclo[2.2.2]octan-2-one

C15H18O3S — CID 11033197

IUPAC(1R,4S,6S)-6-(benzenesulfonylmethyl)bicyclo[2.2.2]octan-2-one
SMILESO=C1C[C@H]2CC[C@@H]1[C@@H](CS(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C15H18O3S/c16-15-9-11-6-7-14(15)12(8-11)10-19(17,18)13-4-2-1-3-5-13/h1-5,11-12,14H,6-10H2/t11-,12+,14+/m0/s1
InChIKeySEFBPFZPZABXPX-OUCADQQQSA-N
MW278.37 g/mol
LogP2.47
Rot. Bonds3

About (1R,4S,6S)-6-(benzenesulfonylmethyl)bicyclo[2.2.2]octan-2-one

(1R,4S,6S)-6-(benzenesulfonylmethyl)bicyclo[2.2.2]octan-2-one (PubChem CID 11033197) has the molecular formula C15H18O3S and a molecular weight of 278.37 g/mol. Its IUPAC name is (1R,4S,6S)-6-(benzenesulfonylmethyl)bicyclo[2.2.2]octan-2-one.

Molecular Properties

Compound Name(1R,4S,6S)-6-(benzenesulfonylmethyl)bicyclo[2.2.2]octan-2-one
PubChem CID11033197
Molecular FormulaC15H18O3S
Molecular Weight278.37 g/mol
Exact Mass278.10
IUPAC Name(1R,4S,6S)-6-(benzenesulfonylmethyl)bicyclo[2.2.2]octan-2-one
SMILESO=C1C[C@H]2CC[C@@H]1[C@@H](CS(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C15H18O3S/c16-15-9-11-6-7-14(15)12(8-11)10-19(17,18)13-4-2-1-3-5-13/h1-5,11-12,14H,6-10H2/t11-,12+,14+/m0/s1
InChIKeySEFBPFZPZABXPX-OUCADQQQSA-N
XLogP2.47
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,6S)-6-(benzenesulfonylmethyl)bicyclo[2.2.2]octan-2-one?
The IUPAC name of (1R,4S,6S)-6-(benzenesulfonylmethyl)bicyclo[2.2.2]octan-2-one (CID 11033197) is (1R,4S,6S)-6-(benzenesulfonylmethyl)bicyclo[2.2.2]octan-2-one.
What is the SMILES notation for (1R,4S,6S)-6-(benzenesulfonylmethyl)bicyclo[2.2.2]octan-2-one?
The canonical SMILES for (1R,4S,6S)-6-(benzenesulfonylmethyl)bicyclo[2.2.2]octan-2-one is O=C1C[C@H]2CC[C@@H]1[C@@H](CS(=O)(=O)c1ccccc1)C2.
What is the InChIKey of (1R,4S,6S)-6-(benzenesulfonylmethyl)bicyclo[2.2.2]octan-2-one?
The InChIKey is SEFBPFZPZABXPX-OUCADQQQSA-N. The full InChI is InChI=1S/C15H18O3S/c16-15-9-11-6-7-14(15)12(8-11)10-19(17,18)13-4-2-1-3-5-13/h1-5,11-12,14H,6-10H2/t11-,12+,14+/m0/s1.
What are the key properties of (1R,4S,6S)-6-(benzenesulfonylmethyl)bicyclo[2.2.2]octan-2-one?
(1R,4S,6S)-6-(benzenesulfonylmethyl)bicyclo[2.2.2]octan-2-one has a molecular weight of 278.37 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6S)-6-(benzenesulfonylmethyl)bicyclo[2.2.2]octan-2-one is sourced from PubChem (CID 11033197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).