trans-(3R,4R)-2,2-dimethyl-3-(4-methylsulfonylphenyl)-4-phenylcyclobutan-1-one

C19H20O3S — CID 70131185

IUPACtrans-(3R,4R)-2,2-dimethyl-3-(4-methylsulfonylphenyl)-4-phenylcyclobutan-1-one
SMILESCC1(C)C(=O)[C@@H](c2ccccc2)[C@@H]1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H20O3S/c1-19(2)17(14-9-11-15(12-10-14)23(3,21)22)16(18(19)20)13-7-5-4-6-8-13/h4-12,16-17H,1-3H3/t16-,17-/m0/s1
InChIKeyMDKNBFHJQZNLSD-IRXDYDNUSA-N
MW328.43 g/mol
LogP3.57
Rot. Bonds3

About trans-(3R,4R)-2,2-dimethyl-3-(4-methylsulfonylphenyl)-4-phenylcyclobutan-1-one

trans-(3R,4R)-2,2-dimethyl-3-(4-methylsulfonylphenyl)-4-phenylcyclobutan-1-one (PubChem CID 70131185) has the molecular formula C19H20O3S and a molecular weight of 328.43 g/mol. Its IUPAC name is trans-(3R,4R)-2,2-dimethyl-3-(4-methylsulfonylphenyl)-4-phenylcyclobutan-1-one.

Molecular Properties

Compound Nametrans-(3R,4R)-2,2-dimethyl-3-(4-methylsulfonylphenyl)-4-phenylcyclobutan-1-one
PubChem CID70131185
Molecular FormulaC19H20O3S
Molecular Weight328.43 g/mol
Exact Mass328.11
IUPAC Nametrans-(3R,4R)-2,2-dimethyl-3-(4-methylsulfonylphenyl)-4-phenylcyclobutan-1-one
SMILESCC1(C)C(=O)[C@@H](c2ccccc2)[C@@H]1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H20O3S/c1-19(2)17(14-9-11-15(12-10-14)23(3,21)22)16(18(19)20)13-7-5-4-6-8-13/h4-12,16-17H,1-3H3/t16-,17-/m0/s1
InChIKeyMDKNBFHJQZNLSD-IRXDYDNUSA-N
XLogP3.57
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(3R,4R)-2,2-dimethyl-3-(4-methylsulfonylphenyl)-4-phenylcyclobutan-1-one?
The IUPAC name of trans-(3R,4R)-2,2-dimethyl-3-(4-methylsulfonylphenyl)-4-phenylcyclobutan-1-one (CID 70131185) is trans-(3R,4R)-2,2-dimethyl-3-(4-methylsulfonylphenyl)-4-phenylcyclobutan-1-one.
What is the SMILES notation for trans-(3R,4R)-2,2-dimethyl-3-(4-methylsulfonylphenyl)-4-phenylcyclobutan-1-one?
The canonical SMILES for trans-(3R,4R)-2,2-dimethyl-3-(4-methylsulfonylphenyl)-4-phenylcyclobutan-1-one is CC1(C)C(=O)[C@@H](c2ccccc2)[C@@H]1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of trans-(3R,4R)-2,2-dimethyl-3-(4-methylsulfonylphenyl)-4-phenylcyclobutan-1-one?
The InChIKey is MDKNBFHJQZNLSD-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H20O3S/c1-19(2)17(14-9-11-15(12-10-14)23(3,21)22)16(18(19)20)13-7-5-4-6-8-13/h4-12,16-17H,1-3H3/t16-,17-/m0/s1.
What are the key properties of trans-(3R,4R)-2,2-dimethyl-3-(4-methylsulfonylphenyl)-4-phenylcyclobutan-1-one?
trans-(3R,4R)-2,2-dimethyl-3-(4-methylsulfonylphenyl)-4-phenylcyclobutan-1-one has a molecular weight of 328.43 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,4R)-2,2-dimethyl-3-(4-methylsulfonylphenyl)-4-phenylcyclobutan-1-one is sourced from PubChem (CID 70131185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).