BQRALVPHWJHCKT-UYAOXDASSA-N

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

C₂₄H₁₈F₁₁NO₃S — CID 122678651

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

IUPAC1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3,3,3-trifluoropropan-1-one

SMILESO=C(CC(F)(F)F)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12

InChIInChI=1S/C24H18F11NO3S/c25-15-3-5-16(6-4-15)40(38,39)20-9-10-36(19(37)12-21(26,27)28)18(20)8-1-13-11-14(2-7-17(13)20)22(29,23(30,31)32)24(33,34)35/h2-7,11,18H,1,8-10,12H2/t18-,20-/m1/s1

InChIKeyBQRALVPHWJHCKT-UYAOXDASSA-N

MW609.46 g/mol

LogP6.28

Rot. Bonds4

About BQRALVPHWJHCKT-UYAOXDASSA-N

BQRALVPHWJHCKT-UYAOXDASSA-N (PubChem CID 122678651) has the molecular formula C₂₄H₁₈F₁₁NO₃S and a molecular weight of 609.46 g/mol. Its IUPAC name is 1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name	BQRALVPHWJHCKT-UYAOXDASSA-N
PubChem CID	122678651
Molecular Formula	C₂₄H₁₈F₁₁NO₃S
Molecular Weight	609.46 g/mol
Exact Mass	609.08
IUPAC Name	1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3,3,3-trifluoropropan-1-one
SMILES	O=C(CC(F)(F)F)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChI	InChI=1S/C24H18F11NO3S/c25-15-3-5-16(6-4-15)40(38,39)20-9-10-36(19(37)12-21(26,27)28)18(20)8-1-13-11-14(2-7-17(13)20)22(29,23(30,31)32)24(33,34)35/h2-7,11,18H,1,8-10,12H2/t18-,20-/m1/s1
InChIKey	BQRALVPHWJHCKT-UYAOXDASSA-N
XLogP	6.28
TPSA	54.45 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	4
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.46
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of BQRALVPHWJHCKT-UYAOXDASSA-N?

The IUPAC name of BQRALVPHWJHCKT-UYAOXDASSA-N (CID 122678651) is 1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3,3,3-trifluoropropan-1-one.

What is the SMILES notation for BQRALVPHWJHCKT-UYAOXDASSA-N?

The canonical SMILES for BQRALVPHWJHCKT-UYAOXDASSA-N is O=C(CC(F)(F)F)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12.

What is the InChIKey of BQRALVPHWJHCKT-UYAOXDASSA-N?

The InChIKey is BQRALVPHWJHCKT-UYAOXDASSA-N. The full InChI is InChI=1S/C24H18F11NO3S/c25-15-3-5-16(6-4-15)40(38,39)20-9-10-36(19(37)12-21(26,27)28)18(20)8-1-13-11-14(2-7-17(13)20)22(29,23(30,31)32)24(33,34)35/h2-7,11,18H,1,8-10,12H2/t18-,20-/m1/s1.

What are the key properties of BQRALVPHWJHCKT-UYAOXDASSA-N?

BQRALVPHWJHCKT-UYAOXDASSA-N has a molecular weight of 609.46 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for BQRALVPHWJHCKT-UYAOXDASSA-N is sourced from PubChem (CID 122678651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 122678651 — identifiers, structure, computed properties (public domain)

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