1-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene

C13H15F3O3S — CID 90106963

IUPAC1-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene
SMILESCO[C@H]1CC[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C13H15F3O3S/c1-19-9-6-7-10(8-9)20(17,18)12-5-3-2-4-11(12)13(14,15)16/h2-5,9-10H,6-8H2,1H3/t9-,10-/m0/s1
InChIKeyDLQNLLMXNMQRLE-UWVGGRQHSA-N
MW308.32 g/mol
LogP3.05
Rot. Bonds3

About 1-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene

1-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene (PubChem CID 90106963) has the molecular formula C13H15F3O3S and a molecular weight of 308.32 g/mol. Its IUPAC name is 1-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene
PubChem CID90106963
Molecular FormulaC13H15F3O3S
Molecular Weight308.32 g/mol
Exact Mass308.07
IUPAC Name1-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene
SMILESCO[C@H]1CC[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C13H15F3O3S/c1-19-9-6-7-10(8-9)20(17,18)12-5-3-2-4-11(12)13(14,15)16/h2-5,9-10H,6-8H2,1H3/t9-,10-/m0/s1
InChIKeyDLQNLLMXNMQRLE-UWVGGRQHSA-N
XLogP3.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene?
The IUPAC name of 1-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene (CID 90106963) is 1-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene is CO[C@H]1CC[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)C1.
What is the InChIKey of 1-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene?
The InChIKey is DLQNLLMXNMQRLE-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H15F3O3S/c1-19-9-6-7-10(8-9)20(17,18)12-5-3-2-4-11(12)13(14,15)16/h2-5,9-10H,6-8H2,1H3/t9-,10-/m0/s1.
What are the key properties of 1-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene?
1-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene has a molecular weight of 308.32 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 90106963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).