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

C13H14BrF3O3S — CID 70791087

IUPAC4-bromo-1-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene
SMILESCO[C@H]1CC[C@@H](S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)C1
InChIInChI=1S/C13H14BrF3O3S/c1-20-9-3-4-10(7-9)21(18,19)12-5-2-8(14)6-11(12)13(15,16)17/h2,5-6,9-10H,3-4,7H2,1H3/t9-,10+/m0/s1
InChIKeyBRVIXANSFLOQSZ-VHSXEESVSA-N
MW387.22 g/mol
LogP3.81
Rot. Bonds3

About 4-bromo-1-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene

4-bromo-1-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene (PubChem CID 70791087) has the molecular formula C13H14BrF3O3S and a molecular weight of 387.22 g/mol. Its IUPAC name is 4-bromo-1-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-bromo-1-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene
PubChem CID70791087
Molecular FormulaC13H14BrF3O3S
Molecular Weight387.22 g/mol
Exact Mass385.98
IUPAC Name4-bromo-1-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene
SMILESCO[C@H]1CC[C@@H](S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)C1
InChIInChI=1S/C13H14BrF3O3S/c1-20-9-3-4-10(7-9)21(18,19)12-5-2-8(14)6-11(12)13(15,16)17/h2,5-6,9-10H,3-4,7H2,1H3/t9-,10+/m0/s1
InChIKeyBRVIXANSFLOQSZ-VHSXEESVSA-N
XLogP3.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene?
The IUPAC name of 4-bromo-1-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene (CID 70791087) is 4-bromo-1-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-bromo-1-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-bromo-1-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene is CO[C@H]1CC[C@@H](S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)C1.
What is the InChIKey of 4-bromo-1-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene?
The InChIKey is BRVIXANSFLOQSZ-VHSXEESVSA-N. The full InChI is InChI=1S/C13H14BrF3O3S/c1-20-9-3-4-10(7-9)21(18,19)12-5-2-8(14)6-11(12)13(15,16)17/h2,5-6,9-10H,3-4,7H2,1H3/t9-,10+/m0/s1.
What are the key properties of 4-bromo-1-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene?
4-bromo-1-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene has a molecular weight of 387.22 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 70791087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).