2-[4-[3-(benzenesulfonyl)pyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C19H17F6NO3S — CID 118217531

IUPAC2-[4-[3-(benzenesulfonyl)pyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESO=S(=O)(c1ccccc1)C1(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CCNC1
InChIInChI=1S/C19H17F6NO3S/c20-18(21,22)17(27,19(23,24)25)14-8-6-13(7-9-14)16(10-11-26-12-16)30(28,29)15-4-2-1-3-5-15/h1-9,26-27H,10-12H2
InChIKeyPMVJEHRECLYKSJ-UHFFFAOYSA-N
MW453.40 g/mol
LogP3.66
Rot. Bonds4

About 2-[4-[3-(benzenesulfonyl)pyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[3-(benzenesulfonyl)pyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 118217531) has the molecular formula C19H17F6NO3S and a molecular weight of 453.40 g/mol. Its IUPAC name is 2-[4-[3-(benzenesulfonyl)pyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[3-(benzenesulfonyl)pyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID118217531
Molecular FormulaC19H17F6NO3S
Molecular Weight453.40 g/mol
Exact Mass453.08
IUPAC Name2-[4-[3-(benzenesulfonyl)pyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESO=S(=O)(c1ccccc1)C1(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CCNC1
InChIInChI=1S/C19H17F6NO3S/c20-18(21,22)17(27,19(23,24)25)14-8-6-13(7-9-14)16(10-11-26-12-16)30(28,29)15-4-2-1-3-5-15/h1-9,26-27H,10-12H2
InChIKeyPMVJEHRECLYKSJ-UHFFFAOYSA-N
XLogP3.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(benzenesulfonyl)pyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[3-(benzenesulfonyl)pyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 118217531) is 2-[4-[3-(benzenesulfonyl)pyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[3-(benzenesulfonyl)pyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[3-(benzenesulfonyl)pyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is O=S(=O)(c1ccccc1)C1(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CCNC1.
What is the InChIKey of 2-[4-[3-(benzenesulfonyl)pyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is PMVJEHRECLYKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6NO3S/c20-18(21,22)17(27,19(23,24)25)14-8-6-13(7-9-14)16(10-11-26-12-16)30(28,29)15-4-2-1-3-5-15/h1-9,26-27H,10-12H2.
What are the key properties of 2-[4-[3-(benzenesulfonyl)pyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[3-(benzenesulfonyl)pyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 453.40 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(benzenesulfonyl)pyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 118217531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).