(1S,2S)-1,2-bis(4-fluorophenyl)-2-[3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-yl]ethanol

C32H19F14O3P — CID 101214530

IUPAC(1S,2S)-1,2-bis(4-fluorophenyl)-2-[3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-yl]ethanol
SMILESO[C@@H](c1ccc(F)cc1)[C@H](c1ccc(F)cc1)P12(OC(C(F)(F)F)(C(F)(F)F)c3ccccc31)OC(C(F)(F)F)(C(F)(F)F)c1ccccc12
InChIInChI=1S/C32H19F14O3P/c33-19-13-9-17(10-14-19)25(47)26(18-11-15-20(34)16-12-18)50(23-7-3-1-5-21(23)27(48-50,29(35,36)37)30(38,39)40)24-8-4-2-6-22(24)28(49-50,31(41,42)43)32(44,45)46/h1-16,25-26,47H/t25-,26-/m0/s1
InChIKeyJQFWPZHNUDMWQC-UIOOFZCWSA-N
MW748.45 g/mol
LogP9.47
Rot. Bonds4

About (1S,2S)-1,2-bis(4-fluorophenyl)-2-[3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-yl]ethanol

(1S,2S)-1,2-bis(4-fluorophenyl)-2-[3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-yl]ethanol (PubChem CID 101214530) has the molecular formula C32H19F14O3P and a molecular weight of 748.45 g/mol. Its IUPAC name is (1S,2S)-1,2-bis(4-fluorophenyl)-2-[3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-yl]ethanol.

Molecular Properties

Compound Name(1S,2S)-1,2-bis(4-fluorophenyl)-2-[3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-yl]ethanol
PubChem CID101214530
Molecular FormulaC32H19F14O3P
Molecular Weight748.45 g/mol
Exact Mass748.08
IUPAC Name(1S,2S)-1,2-bis(4-fluorophenyl)-2-[3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-yl]ethanol
SMILESO[C@@H](c1ccc(F)cc1)[C@H](c1ccc(F)cc1)P12(OC(C(F)(F)F)(C(F)(F)F)c3ccccc31)OC(C(F)(F)F)(C(F)(F)F)c1ccccc12
InChIInChI=1S/C32H19F14O3P/c33-19-13-9-17(10-14-19)25(47)26(18-11-15-20(34)16-12-18)50(23-7-3-1-5-21(23)27(48-50,29(35,36)37)30(38,39)40)24-8-4-2-6-22(24)28(49-50,31(41,42)43)32(44,45)46/h1-16,25-26,47H/t25-,26-/m0/s1
InChIKeyJQFWPZHNUDMWQC-UIOOFZCWSA-N
XLogP9.47
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.45
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1,2-bis(4-fluorophenyl)-2-[3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-yl]ethanol?
The IUPAC name of (1S,2S)-1,2-bis(4-fluorophenyl)-2-[3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-yl]ethanol (CID 101214530) is (1S,2S)-1,2-bis(4-fluorophenyl)-2-[3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-yl]ethanol.
What is the SMILES notation for (1S,2S)-1,2-bis(4-fluorophenyl)-2-[3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-yl]ethanol?
The canonical SMILES for (1S,2S)-1,2-bis(4-fluorophenyl)-2-[3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-yl]ethanol is O[C@@H](c1ccc(F)cc1)[C@H](c1ccc(F)cc1)P12(OC(C(F)(F)F)(C(F)(F)F)c3ccccc31)OC(C(F)(F)F)(C(F)(F)F)c1ccccc12.
What is the InChIKey of (1S,2S)-1,2-bis(4-fluorophenyl)-2-[3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-yl]ethanol?
The InChIKey is JQFWPZHNUDMWQC-UIOOFZCWSA-N. The full InChI is InChI=1S/C32H19F14O3P/c33-19-13-9-17(10-14-19)25(47)26(18-11-15-20(34)16-12-18)50(23-7-3-1-5-21(23)27(48-50,29(35,36)37)30(38,39)40)24-8-4-2-6-22(24)28(49-50,31(41,42)43)32(44,45)46/h1-16,25-26,47H/t25-,26-/m0/s1.
What are the key properties of (1S,2S)-1,2-bis(4-fluorophenyl)-2-[3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-yl]ethanol?
(1S,2S)-1,2-bis(4-fluorophenyl)-2-[3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-yl]ethanol has a molecular weight of 748.45 g/mol, XLogP of 9.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1,2-bis(4-fluorophenyl)-2-[3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-yl]ethanol is sourced from PubChem (CID 101214530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).