1-[4-[[(1R)-3-tert-butylcyclopentyl]methylsulfonyl]phenyl]-2,4-difluorobenzene

C22H26F2O2S — CID 58344104

IUPAC1-[4-[[(1R)-3-tert-butylcyclopentyl]methylsulfonyl]phenyl]-2,4-difluorobenzene
SMILESCC(C)(C)C1CC[C@@H](CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)C1
InChIInChI=1S/C22H26F2O2S/c1-22(2,3)17-7-4-15(12-17)14-27(25,26)19-9-5-16(6-10-19)20-11-8-18(23)13-21(20)24/h5-6,8-11,13,15,17H,4,7,12,14H2,1-3H3/t15-,17?/m1/s1
InChIKeyGWNGAEPQYVVQRL-LDCVWXEPSA-N
MW392.51 g/mol
LogP5.87
Rot. Bonds4

About 1-[4-[[(1R)-3-tert-butylcyclopentyl]methylsulfonyl]phenyl]-2,4-difluorobenzene

1-[4-[[(1R)-3-tert-butylcyclopentyl]methylsulfonyl]phenyl]-2,4-difluorobenzene (PubChem CID 58344104) has the molecular formula C22H26F2O2S and a molecular weight of 392.51 g/mol. Its IUPAC name is 1-[4-[[(1R)-3-tert-butylcyclopentyl]methylsulfonyl]phenyl]-2,4-difluorobenzene.

Molecular Properties

Compound Name1-[4-[[(1R)-3-tert-butylcyclopentyl]methylsulfonyl]phenyl]-2,4-difluorobenzene
PubChem CID58344104
Molecular FormulaC22H26F2O2S
Molecular Weight392.51 g/mol
Exact Mass392.16
IUPAC Name1-[4-[[(1R)-3-tert-butylcyclopentyl]methylsulfonyl]phenyl]-2,4-difluorobenzene
SMILESCC(C)(C)C1CC[C@@H](CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)C1
InChIInChI=1S/C22H26F2O2S/c1-22(2,3)17-7-4-15(12-17)14-27(25,26)19-9-5-16(6-10-19)20-11-8-18(23)13-21(20)24/h5-6,8-11,13,15,17H,4,7,12,14H2,1-3H3/t15-,17?/m1/s1
InChIKeyGWNGAEPQYVVQRL-LDCVWXEPSA-N
XLogP5.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.51
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1R)-3-tert-butylcyclopentyl]methylsulfonyl]phenyl]-2,4-difluorobenzene?
The IUPAC name of 1-[4-[[(1R)-3-tert-butylcyclopentyl]methylsulfonyl]phenyl]-2,4-difluorobenzene (CID 58344104) is 1-[4-[[(1R)-3-tert-butylcyclopentyl]methylsulfonyl]phenyl]-2,4-difluorobenzene.
What is the SMILES notation for 1-[4-[[(1R)-3-tert-butylcyclopentyl]methylsulfonyl]phenyl]-2,4-difluorobenzene?
The canonical SMILES for 1-[4-[[(1R)-3-tert-butylcyclopentyl]methylsulfonyl]phenyl]-2,4-difluorobenzene is CC(C)(C)C1CC[C@@H](CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)C1.
What is the InChIKey of 1-[4-[[(1R)-3-tert-butylcyclopentyl]methylsulfonyl]phenyl]-2,4-difluorobenzene?
The InChIKey is GWNGAEPQYVVQRL-LDCVWXEPSA-N. The full InChI is InChI=1S/C22H26F2O2S/c1-22(2,3)17-7-4-15(12-17)14-27(25,26)19-9-5-16(6-10-19)20-11-8-18(23)13-21(20)24/h5-6,8-11,13,15,17H,4,7,12,14H2,1-3H3/t15-,17?/m1/s1.
What are the key properties of 1-[4-[[(1R)-3-tert-butylcyclopentyl]methylsulfonyl]phenyl]-2,4-difluorobenzene?
1-[4-[[(1R)-3-tert-butylcyclopentyl]methylsulfonyl]phenyl]-2,4-difluorobenzene has a molecular weight of 392.51 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(1R)-3-tert-butylcyclopentyl]methylsulfonyl]phenyl]-2,4-difluorobenzene is sourced from PubChem (CID 58344104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).