trans-(2S,3S)-2-(benzenesulfonyl)-3-benzylcyclopentan-1-one

C18H18O3S — CID 15314172

IUPACtrans-(2S,3S)-2-(benzenesulfonyl)-3-benzylcyclopentan-1-one
SMILESO=C1CC[C@@H](Cc2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18O3S/c19-17-12-11-15(13-14-7-3-1-4-8-14)18(17)22(20,21)16-9-5-2-6-10-16/h1-10,15,18H,11-13H2/t15-,18-/m0/s1
InChIKeyYGXVMULHUWCQKM-YJBOKZPZSA-N
MW314.41 g/mol
LogP3.05
Rot. Bonds4

About trans-(2S,3S)-2-(benzenesulfonyl)-3-benzylcyclopentan-1-one

trans-(2S,3S)-2-(benzenesulfonyl)-3-benzylcyclopentan-1-one (PubChem CID 15314172) has the molecular formula C18H18O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is trans-(2S,3S)-2-(benzenesulfonyl)-3-benzylcyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2S,3S)-2-(benzenesulfonyl)-3-benzylcyclopentan-1-one
PubChem CID15314172
Molecular FormulaC18H18O3S
Molecular Weight314.41 g/mol
Exact Mass314.10
IUPAC Nametrans-(2S,3S)-2-(benzenesulfonyl)-3-benzylcyclopentan-1-one
SMILESO=C1CC[C@@H](Cc2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18O3S/c19-17-12-11-15(13-14-7-3-1-4-8-14)18(17)22(20,21)16-9-5-2-6-10-16/h1-10,15,18H,11-13H2/t15-,18-/m0/s1
InChIKeyYGXVMULHUWCQKM-YJBOKZPZSA-N
XLogP3.05
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(2S,3S)-2-(benzenesulfonyl)-3-benzylcyclopentan-1-one?
The IUPAC name of trans-(2S,3S)-2-(benzenesulfonyl)-3-benzylcyclopentan-1-one (CID 15314172) is trans-(2S,3S)-2-(benzenesulfonyl)-3-benzylcyclopentan-1-one.
What is the SMILES notation for trans-(2S,3S)-2-(benzenesulfonyl)-3-benzylcyclopentan-1-one?
The canonical SMILES for trans-(2S,3S)-2-(benzenesulfonyl)-3-benzylcyclopentan-1-one is O=C1CC[C@@H](Cc2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of trans-(2S,3S)-2-(benzenesulfonyl)-3-benzylcyclopentan-1-one?
The InChIKey is YGXVMULHUWCQKM-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H18O3S/c19-17-12-11-15(13-14-7-3-1-4-8-14)18(17)22(20,21)16-9-5-2-6-10-16/h1-10,15,18H,11-13H2/t15-,18-/m0/s1.
What are the key properties of trans-(2S,3S)-2-(benzenesulfonyl)-3-benzylcyclopentan-1-one?
trans-(2S,3S)-2-(benzenesulfonyl)-3-benzylcyclopentan-1-one has a molecular weight of 314.41 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3S)-2-(benzenesulfonyl)-3-benzylcyclopentan-1-one is sourced from PubChem (CID 15314172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).