(13-hydroxy-13λ4-selenahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-13-yl) 2,2,2-trifluoroethanesulfonate

C24H17F3O4SSe — CID 134991037

IUPAC(13-hydroxy-13λ4-selenahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-13-yl) 2,2,2-trifluoroethanesulfonate
SMILESO=S(=O)(CC(F)(F)F)O[Se]1(O)Cc2ccc3cccc4c5cccc6ccc(c(c2c34)c65)C1
InChIInChI=1S/C24H17F3O4SSe/c25-24(26,27)13-32(28,29)31-33(30)11-16-9-7-14-3-1-5-18-19-6-2-4-15-8-10-17(12-33)23(21(15)19)22(16)20(14)18/h1-10,30H,11-13H2
InChIKeyGPCYVKXVBCWUGQ-UHFFFAOYSA-N
MW537.42 g/mol
LogP5.26
Rot. Bonds3

About (13-hydroxy-13λ4-selenahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-13-yl) 2,2,2-trifluoroethanesulfonate

(13-hydroxy-13λ4-selenahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-13-yl) 2,2,2-trifluoroethanesulfonate (PubChem CID 134991037) has the molecular formula C24H17F3O4SSe and a molecular weight of 537.42 g/mol. Its IUPAC name is (13-hydroxy-13λ4-selenahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-13-yl) 2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Name(13-hydroxy-13λ4-selenahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-13-yl) 2,2,2-trifluoroethanesulfonate
PubChem CID134991037
Molecular FormulaC24H17F3O4SSe
Molecular Weight537.42 g/mol
Exact Mass538.00
IUPAC Name(13-hydroxy-13λ4-selenahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-13-yl) 2,2,2-trifluoroethanesulfonate
SMILESO=S(=O)(CC(F)(F)F)O[Se]1(O)Cc2ccc3cccc4c5cccc6ccc(c(c2c34)c65)C1
InChIInChI=1S/C24H17F3O4SSe/c25-24(26,27)13-32(28,29)31-33(30)11-16-9-7-14-3-1-5-18-19-6-2-4-15-8-10-17(12-33)23(21(15)19)22(16)20(14)18/h1-10,30H,11-13H2
InChIKeyGPCYVKXVBCWUGQ-UHFFFAOYSA-N
XLogP5.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.42
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (13-hydroxy-13λ4-selenahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-13-yl) 2,2,2-trifluoroethanesulfonate?
The IUPAC name of (13-hydroxy-13λ4-selenahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-13-yl) 2,2,2-trifluoroethanesulfonate (CID 134991037) is (13-hydroxy-13λ4-selenahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-13-yl) 2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for (13-hydroxy-13λ4-selenahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-13-yl) 2,2,2-trifluoroethanesulfonate?
The canonical SMILES for (13-hydroxy-13λ4-selenahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-13-yl) 2,2,2-trifluoroethanesulfonate is O=S(=O)(CC(F)(F)F)O[Se]1(O)Cc2ccc3cccc4c5cccc6ccc(c(c2c34)c65)C1.
What is the InChIKey of (13-hydroxy-13λ4-selenahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-13-yl) 2,2,2-trifluoroethanesulfonate?
The InChIKey is GPCYVKXVBCWUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3O4SSe/c25-24(26,27)13-32(28,29)31-33(30)11-16-9-7-14-3-1-5-18-19-6-2-4-15-8-10-17(12-33)23(21(15)19)22(16)20(14)18/h1-10,30H,11-13H2.
What are the key properties of (13-hydroxy-13λ4-selenahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-13-yl) 2,2,2-trifluoroethanesulfonate?
(13-hydroxy-13λ4-selenahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-13-yl) 2,2,2-trifluoroethanesulfonate has a molecular weight of 537.42 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13-hydroxy-13λ4-selenahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-13-yl) 2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 134991037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).