dicyclohexyl(1H-inden-2-yl)phosphane;1H-inden-2-yl trifluoromethanesulfonate

C31H36F3O3PS — CID 161097569

IUPACdicyclohexyl(1H-inden-2-yl)phosphane;1H-inden-2-yl trifluoromethanesulfonate
SMILESC1=C(P(C2CCCCC2)C2CCCCC2)Cc2ccccc21.O=S(=O)(OC1=Cc2ccccc2C1)C(F)(F)F
InChIInChI=1S/C21H29P.C10H7F3O3S/c1-3-11-19(12-4-1)22(20-13-5-2-6-14-20)21-15-17-9-7-8-10-18(17)16-21;11-10(12,13)17(14,15)16-9-5-7-3-1-2-4-8(7)6-9/h7-10,15,19-20H,1-6,11-14,16H2;1-5H,6H2
InChIKeyUHZKXDFHEVKNBV-UHFFFAOYSA-N
MW576.66 g/mol
LogP9.18
Rot. Bonds5

About dicyclohexyl(1H-inden-2-yl)phosphane;1H-inden-2-yl trifluoromethanesulfonate

dicyclohexyl(1H-inden-2-yl)phosphane;1H-inden-2-yl trifluoromethanesulfonate (PubChem CID 161097569) has the molecular formula C31H36F3O3PS and a molecular weight of 576.66 g/mol. Its IUPAC name is dicyclohexyl(1H-inden-2-yl)phosphane;1H-inden-2-yl trifluoromethanesulfonate.

Molecular Properties

Compound Namedicyclohexyl(1H-inden-2-yl)phosphane;1H-inden-2-yl trifluoromethanesulfonate
PubChem CID161097569
Molecular FormulaC31H36F3O3PS
Molecular Weight576.66 g/mol
Exact Mass576.21
IUPAC Namedicyclohexyl(1H-inden-2-yl)phosphane;1H-inden-2-yl trifluoromethanesulfonate
SMILESC1=C(P(C2CCCCC2)C2CCCCC2)Cc2ccccc21.O=S(=O)(OC1=Cc2ccccc2C1)C(F)(F)F
InChIInChI=1S/C21H29P.C10H7F3O3S/c1-3-11-19(12-4-1)22(20-13-5-2-6-14-20)21-15-17-9-7-8-10-18(17)16-21;11-10(12,13)17(14,15)16-9-5-7-3-1-2-4-8(7)6-9/h7-10,15,19-20H,1-6,11-14,16H2;1-5H,6H2
InChIKeyUHZKXDFHEVKNBV-UHFFFAOYSA-N
XLogP9.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.66
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl-bis(1H-inden-2-yl)phosphane
CID 21095205
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CID 155222030
cyclopropen-1-yl trifluoromethanesulfonate
CID 89361921
cyclohexanecarboxylic acid;1H-indene-2-carboxylic acid
CID 175507946
[(3R)-3-methylcyclohexen-1-yl] trifluoromethanesulfonate
CID 134863427
[4-(2-dicyclohexylphosphorylphenyl)phenyl] trifluoromethanesulfonate
CID 102164539
acetic acid;dicyclohexyl(phenyl)phosphane
CID 172794555
9H-fluoren-3-yl trifluoromethanesulfonate
CID 155935169
10H-benzo[b][1]benziodinin-5-yl trifluoromethanesulfonate
CID 162412345
(3-methoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl) trifluoromethanesulfonate
CID 155712357
bis(dicyclohexyl(phenyl)phosphane);dihydrobromide
CID 173326608
8,9-dihydro-7H-benzo[7]annulen-5-yl trifluoromethanesulfonate
CID 11833200

Frequently Asked Questions

What is the IUPAC name of dicyclohexyl(1H-inden-2-yl)phosphane;1H-inden-2-yl trifluoromethanesulfonate?
The IUPAC name of dicyclohexyl(1H-inden-2-yl)phosphane;1H-inden-2-yl trifluoromethanesulfonate (CID 161097569) is dicyclohexyl(1H-inden-2-yl)phosphane;1H-inden-2-yl trifluoromethanesulfonate.
What is the SMILES notation for dicyclohexyl(1H-inden-2-yl)phosphane;1H-inden-2-yl trifluoromethanesulfonate?
The canonical SMILES for dicyclohexyl(1H-inden-2-yl)phosphane;1H-inden-2-yl trifluoromethanesulfonate is C1=C(P(C2CCCCC2)C2CCCCC2)Cc2ccccc21.O=S(=O)(OC1=Cc2ccccc2C1)C(F)(F)F.
What is the InChIKey of dicyclohexyl(1H-inden-2-yl)phosphane;1H-inden-2-yl trifluoromethanesulfonate?
The InChIKey is UHZKXDFHEVKNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29P.C10H7F3O3S/c1-3-11-19(12-4-1)22(20-13-5-2-6-14-20)21-15-17-9-7-8-10-18(17)16-21;11-10(12,13)17(14,15)16-9-5-7-3-1-2-4-8(7)6-9/h7-10,15,19-20H,1-6,11-14,16H2;1-5H,6H2.
What are the key properties of dicyclohexyl(1H-inden-2-yl)phosphane;1H-inden-2-yl trifluoromethanesulfonate?
dicyclohexyl(1H-inden-2-yl)phosphane;1H-inden-2-yl trifluoromethanesulfonate has a molecular weight of 576.66 g/mol, XLogP of 9.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl(1H-inden-2-yl)phosphane;1H-inden-2-yl trifluoromethanesulfonate is sourced from PubChem (CID 161097569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).