JROYPKLSTOFQSI-UAVUOLJFSA-N

Name: JROYPKLSTOFQSI-UAVUOLJFSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₇H₂₆F₇NO₆S — CID 118207854

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid

SMILESO=C(O)C1CCC(C(=O)N2CC[C@](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1

InChIInChI=1S/C27H26F7NO6S/c28-20-9-11-21(12-10-20)42(40,41)24(13-14-35(15-24)22(36)16-1-3-17(4-2-16)23(37)38)18-5-7-19(8-6-18)25(39,26(29,30)31)27(32,33)34/h5-12,16-17,39H,1-4,13-15H2,(H,37,38)/t16?,17?,24-/m0/s1

InChIKeyJROYPKLSTOFQSI-DFSZNTFHSA-N

MW625.56 g/mol

LogP4.93

Rot. Bonds6

About JROYPKLSTOFQSI-UAVUOLJFSA-N

JROYPKLSTOFQSI-UAVUOLJFSA-N (PubChem CID 118207854) has the molecular formula C₂₇H₂₆F₇NO₆S and a molecular weight of 625.56 g/mol. Its IUPAC name is 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name	JROYPKLSTOFQSI-UAVUOLJFSA-N
PubChem CID	118207854
Molecular Formula	C₂₇H₂₆F₇NO₆S
Molecular Weight	625.56 g/mol
Exact Mass	625.14
IUPAC Name	4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILES	O=C(O)C1CCC(C(=O)N2CC[C@](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChI	InChI=1S/C27H26F7NO6S/c28-20-9-11-21(12-10-20)42(40,41)24(13-14-35(15-24)22(36)16-1-3-17(4-2-16)23(37)38)18-5-7-19(8-6-18)25(39,26(29,30)31)27(32,33)34/h5-12,16-17,39H,1-4,13-15H2,(H,37,38)/t16?,17?,24-/m0/s1
InChIKey	JROYPKLSTOFQSI-DFSZNTFHSA-N
XLogP	4.93
TPSA	111.98 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.56
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of JROYPKLSTOFQSI-UAVUOLJFSA-N?

The IUPAC name of JROYPKLSTOFQSI-UAVUOLJFSA-N (CID 118207854) is 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for JROYPKLSTOFQSI-UAVUOLJFSA-N?

The canonical SMILES for JROYPKLSTOFQSI-UAVUOLJFSA-N is O=C(O)C1CCC(C(=O)N2CC[C@](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1.

What is the InChIKey of JROYPKLSTOFQSI-UAVUOLJFSA-N?

The InChIKey is JROYPKLSTOFQSI-DFSZNTFHSA-N. The full InChI is InChI=1S/C27H26F7NO6S/c28-20-9-11-21(12-10-20)42(40,41)24(13-14-35(15-24)22(36)16-1-3-17(4-2-16)23(37)38)18-5-7-19(8-6-18)25(39,26(29,30)31)27(32,33)34/h5-12,16-17,39H,1-4,13-15H2,(H,37,38)/t16?,17?,24-/m0/s1.

What are the key properties of JROYPKLSTOFQSI-UAVUOLJFSA-N?

JROYPKLSTOFQSI-UAVUOLJFSA-N has a molecular weight of 625.56 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for JROYPKLSTOFQSI-UAVUOLJFSA-N is sourced from PubChem (CID 118207854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 118207854 — identifiers, structure, computed properties (public domain)

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