dibenzyl [4-(1-phenylcyclohexyl)phenyl] phosphate;[4-(1-phenylcyclohexyl)phenyl] dihydrogen phosphate;[4-(1-phenylcyclohexyl)phenyl] 2,2-dimethylpropanoate;[4-(1-phenylcyclohexyl)phenyl] N,N-dimethylsulfamate

C93H107NO13P2S — CID 159452585

IUPACdibenzyl [4-(1-phenylcyclohexyl)phenyl] phosphate;[4-(1-phenylcyclohexyl)phenyl] dihydrogen phosphate;[4-(1-phenylcyclohexyl)phenyl] 2,2-dimethylpropanoate;[4-(1-phenylcyclohexyl)phenyl] N,N-dimethylsulfamate
SMILESCC(C)(C)C(=O)Oc1ccc(C2(c3ccccc3)CCCCC2)cc1.CN(C)S(=O)(=O)Oc1ccc(C2(c3ccccc3)CCCCC2)cc1.O=P(O)(O)Oc1ccc(C2(c3ccccc3)CCCCC2)cc1.O=P(OCc1ccccc1)(OCc1ccccc1)Oc1ccc(C2(c3ccccc3)CCCCC2)cc1
InChIInChI=1S/C32H33O4P.C23H28O2.C20H25NO3S.C18H21O4P/c33-37(34-25-27-13-5-1-6-14-27,35-26-28-15-7-2-8-16-28)36-31-21-19-30(20-22-31)32(23-11-4-12-24-32)29-17-9-3-10-18-29;1-22(2,3)21(24)25-20-14-12-19(13-15-20)23(16-8-5-9-17-23)18-10-6-4-7-11-18;1-21(2)25(22,23)24-19-13-11-18(12-14-19)20(15-7-4-8-16-20)17-9-5-3-6-10-17;19-23(20,21)22-17-11-9-16(10-12-17)18(13-5-2-6-14-18)15-7-3-1-4-8-15/h1-3,5-10,13-22H,4,11-12,23-26H2;4,6-7,10-15H,5,8-9,16-17H2,1-3H3;3,5-6,9-14H,4,7-8,15-16H2,1-2H3;1,3-4,7-12H,2,5-6,13-14H2,(H2,19,20,21)
InChIKeyLTOIVJURVVWTKK-UHFFFAOYSA-N
MW1540.89 g/mol
LogP23.28
Rot. Bonds22

About dibenzyl [4-(1-phenylcyclohexyl)phenyl] phosphate;[4-(1-phenylcyclohexyl)phenyl] dihydrogen phosphate;[4-(1-phenylcyclohexyl)phenyl] 2,2-dimethylpropanoate;[4-(1-phenylcyclohexyl)phenyl] N,N-dimethylsulfamate

dibenzyl [4-(1-phenylcyclohexyl)phenyl] phosphate;[4-(1-phenylcyclohexyl)phenyl] dihydrogen phosphate;[4-(1-phenylcyclohexyl)phenyl] 2,2-dimethylpropanoate;[4-(1-phenylcyclohexyl)phenyl] N,N-dimethylsulfamate (PubChem CID 159452585) has the molecular formula C93H107NO13P2S and a molecular weight of 1540.89 g/mol. Its IUPAC name is dibenzyl [4-(1-phenylcyclohexyl)phenyl] phosphate;[4-(1-phenylcyclohexyl)phenyl] dihydrogen phosphate;[4-(1-phenylcyclohexyl)phenyl] 2,2-dimethylpropanoate;[4-(1-phenylcyclohexyl)phenyl] N,N-dimethylsulfamate.

Molecular Properties

Compound Namedibenzyl [4-(1-phenylcyclohexyl)phenyl] phosphate;[4-(1-phenylcyclohexyl)phenyl] dihydrogen phosphate;[4-(1-phenylcyclohexyl)phenyl] 2,2-dimethylpropanoate;[4-(1-phenylcyclohexyl)phenyl] N,N-dimethylsulfamate
PubChem CID159452585
Molecular FormulaC93H107NO13P2S
Molecular Weight1540.89 g/mol
Exact Mass1539.69
IUPAC Namedibenzyl [4-(1-phenylcyclohexyl)phenyl] phosphate;[4-(1-phenylcyclohexyl)phenyl] dihydrogen phosphate;[4-(1-phenylcyclohexyl)phenyl] 2,2-dimethylpropanoate;[4-(1-phenylcyclohexyl)phenyl] N,N-dimethylsulfamate
SMILESCC(C)(C)C(=O)Oc1ccc(C2(c3ccccc3)CCCCC2)cc1.CN(C)S(=O)(=O)Oc1ccc(C2(c3ccccc3)CCCCC2)cc1.O=P(O)(O)Oc1ccc(C2(c3ccccc3)CCCCC2)cc1.O=P(OCc1ccccc1)(OCc1ccccc1)Oc1ccc(C2(c3ccccc3)CCCCC2)cc1
InChIInChI=1S/C32H33O4P.C23H28O2.C20H25NO3S.C18H21O4P/c33-37(34-25-27-13-5-1-6-14-27,35-26-28-15-7-2-8-16-28)36-31-21-19-30(20-22-31)32(23-11-4-12-24-32)29-17-9-3-10-18-29;1-22(2,3)21(24)25-20-14-12-19(13-15-20)23(16-8-5-9-17-23)18-10-6-4-7-11-18;1-21(2)25(22,23)24-19-13-11-18(12-14-19)20(15-7-4-8-16-20)17-9-5-3-6-10-17;19-23(20,21)22-17-11-9-16(10-12-17)18(13-5-2-6-14-18)15-7-3-1-4-8-15/h1-3,5-10,13-22H,4,11-12,23-26H2;4,6-7,10-15H,5,8-9,16-17H2,1-3H3;3,5-6,9-14H,4,7-8,15-16H2,1-2H3;1,3-4,7-12H,2,5-6,13-14H2,(H2,19,20,21)
InChIKeyLTOIVJURVVWTKK-UHFFFAOYSA-N
XLogP23.28
TPSA184.43 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001540.89
LogP ≤ 523.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze dibenzyl [4-(1-phenylcyclohexyl)phenyl] phosphate;[4-(1-phenylcyclohexyl)phenyl] dihydrogen phosphate;[4-(1-phenylcyclohexyl)phenyl] 2,2-dimethylpropanoate;[4-(1-phenylcyclohexyl)phenyl] N,N-dimethylsulfamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dibenzyl [4-(1-phenylcyclohexyl)phenyl] phosphate;[4-(1-phenylcyclohexyl)phenyl] dihydrogen phosphate;[4-(1-phenylcyclohexyl)phenyl] 2,2-dimethylpropanoate;[4-(1-phenylcyclohexyl)phenyl] N,N-dimethylsulfamate?
The IUPAC name of dibenzyl [4-(1-phenylcyclohexyl)phenyl] phosphate;[4-(1-phenylcyclohexyl)phenyl] dihydrogen phosphate;[4-(1-phenylcyclohexyl)phenyl] 2,2-dimethylpropanoate;[4-(1-phenylcyclohexyl)phenyl] N,N-dimethylsulfamate (CID 159452585) is dibenzyl [4-(1-phenylcyclohexyl)phenyl] phosphate;[4-(1-phenylcyclohexyl)phenyl] dihydrogen phosphate;[4-(1-phenylcyclohexyl)phenyl] 2,2-dimethylpropanoate;[4-(1-phenylcyclohexyl)phenyl] N,N-dimethylsulfamate.
What is the SMILES notation for dibenzyl [4-(1-phenylcyclohexyl)phenyl] phosphate;[4-(1-phenylcyclohexyl)phenyl] dihydrogen phosphate;[4-(1-phenylcyclohexyl)phenyl] 2,2-dimethylpropanoate;[4-(1-phenylcyclohexyl)phenyl] N,N-dimethylsulfamate?
The canonical SMILES for dibenzyl [4-(1-phenylcyclohexyl)phenyl] phosphate;[4-(1-phenylcyclohexyl)phenyl] dihydrogen phosphate;[4-(1-phenylcyclohexyl)phenyl] 2,2-dimethylpropanoate;[4-(1-phenylcyclohexyl)phenyl] N,N-dimethylsulfamate is CC(C)(C)C(=O)Oc1ccc(C2(c3ccccc3)CCCCC2)cc1.CN(C)S(=O)(=O)Oc1ccc(C2(c3ccccc3)CCCCC2)cc1.O=P(O)(O)Oc1ccc(C2(c3ccccc3)CCCCC2)cc1.O=P(OCc1ccccc1)(OCc1ccccc1)Oc1ccc(C2(c3ccccc3)CCCCC2)cc1.
What is the InChIKey of dibenzyl [4-(1-phenylcyclohexyl)phenyl] phosphate;[4-(1-phenylcyclohexyl)phenyl] dihydrogen phosphate;[4-(1-phenylcyclohexyl)phenyl] 2,2-dimethylpropanoate;[4-(1-phenylcyclohexyl)phenyl] N,N-dimethylsulfamate?
The InChIKey is LTOIVJURVVWTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33O4P.C23H28O2.C20H25NO3S.C18H21O4P/c33-37(34-25-27-13-5-1-6-14-27,35-26-28-15-7-2-8-16-28)36-31-21-19-30(20-22-31)32(23-11-4-12-24-32)29-17-9-3-10-18-29;1-22(2,3)21(24)25-20-14-12-19(13-15-20)23(16-8-5-9-17-23)18-10-6-4-7-11-18;1-21(2)25(22,23)24-19-13-11-18(12-14-19)20(15-7-4-8-16-20)17-9-5-3-6-10-17;19-23(20,21)22-17-11-9-16(10-12-17)18(13-5-2-6-14-18)15-7-3-1-4-8-15/h1-3,5-10,13-22H,4,11-12,23-26H2;4,6-7,10-15H,5,8-9,16-17H2,1-3H3;3,5-6,9-14H,4,7-8,15-16H2,1-2H3;1,3-4,7-12H,2,5-6,13-14H2,(H2,19,20,21).
What are the key properties of dibenzyl [4-(1-phenylcyclohexyl)phenyl] phosphate;[4-(1-phenylcyclohexyl)phenyl] dihydrogen phosphate;[4-(1-phenylcyclohexyl)phenyl] 2,2-dimethylpropanoate;[4-(1-phenylcyclohexyl)phenyl] N,N-dimethylsulfamate?
dibenzyl [4-(1-phenylcyclohexyl)phenyl] phosphate;[4-(1-phenylcyclohexyl)phenyl] dihydrogen phosphate;[4-(1-phenylcyclohexyl)phenyl] 2,2-dimethylpropanoate;[4-(1-phenylcyclohexyl)phenyl] N,N-dimethylsulfamate has a molecular weight of 1540.89 g/mol, XLogP of 23.28, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl [4-(1-phenylcyclohexyl)phenyl] phosphate;[4-(1-phenylcyclohexyl)phenyl] dihydrogen phosphate;[4-(1-phenylcyclohexyl)phenyl] 2,2-dimethylpropanoate;[4-(1-phenylcyclohexyl)phenyl] N,N-dimethylsulfamate is sourced from PubChem (CID 159452585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).