[4-(benzenesulfonyl)phenyl] bis(3,6,8-tritert-butylnaphthalen-2-yl) phosphite

C56H71O5PS — CID 15218832

IUPAC[4-(benzenesulfonyl)phenyl] bis(3,6,8-tritert-butylnaphthalen-2-yl) phosphite
SMILESCC(C)(C)c1cc(C(C)(C)C)c2cc(OP(Oc3ccc(S(=O)(=O)c4ccccc4)cc3)Oc3cc4c(C(C)(C)C)cc(C(C)(C)C)cc4cc3C(C)(C)C)c(C(C)(C)C)cc2c1
InChIInChI=1S/C56H71O5PS/c1-51(2,3)38-28-36-30-47(55(13,14)15)49(34-43(36)45(32-38)53(7,8)9)60-62(59-40-24-26-42(27-25-40)63(57,58)41-22-20-19-21-23-41)61-50-35-44-37(31-48(50)56(16,17)18)29-39(52(4,5)6)33-46(44)54(10,11)12/h19-35H,1-18H3
InChIKeyAJWYFKFKVODSAR-UHFFFAOYSA-N
MW887.22 g/mol
LogP16.37
Rot. Bonds8

About [4-(benzenesulfonyl)phenyl] bis(3,6,8-tritert-butylnaphthalen-2-yl) phosphite

[4-(benzenesulfonyl)phenyl] bis(3,6,8-tritert-butylnaphthalen-2-yl) phosphite (PubChem CID 15218832) has the molecular formula C56H71O5PS and a molecular weight of 887.22 g/mol. Its IUPAC name is [4-(benzenesulfonyl)phenyl] bis(3,6,8-tritert-butylnaphthalen-2-yl) phosphite.

Molecular Properties

Compound Name[4-(benzenesulfonyl)phenyl] bis(3,6,8-tritert-butylnaphthalen-2-yl) phosphite
PubChem CID15218832
Molecular FormulaC56H71O5PS
Molecular Weight887.22 g/mol
Exact Mass886.48
IUPAC Name[4-(benzenesulfonyl)phenyl] bis(3,6,8-tritert-butylnaphthalen-2-yl) phosphite
SMILESCC(C)(C)c1cc(C(C)(C)C)c2cc(OP(Oc3ccc(S(=O)(=O)c4ccccc4)cc3)Oc3cc4c(C(C)(C)C)cc(C(C)(C)C)cc4cc3C(C)(C)C)c(C(C)(C)C)cc2c1
InChIInChI=1S/C56H71O5PS/c1-51(2,3)38-28-36-30-47(55(13,14)15)49(34-43(36)45(32-38)53(7,8)9)60-62(59-40-24-26-42(27-25-40)63(57,58)41-22-20-19-21-23-41)61-50-35-44-37(31-48(50)56(16,17)18)29-39(52(4,5)6)33-46(44)54(10,11)12/h19-35H,1-18H3
InChIKeyAJWYFKFKVODSAR-UHFFFAOYSA-N
XLogP16.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.22
LogP ≤ 516.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl) bis(3,6,8-tritert-butylnaphthalen-2-yl) phosphite
CID 19087227
(6-tert-butylnaphthalen-2-yl) bis(3,6,8-tritert-butylnaphthalen-2-yl) phosphite
CID 19087216
tris(3-tert-butylnaphthalen-2-yl) phosphite
CID 19087278
[2-[2-bis(4-phenylphenoxy)phosphanyloxy-3,5-ditert-butylphenyl]-4,6-ditert-butylphenyl] bis(4-phenylphenyl) phosphite
CID 140827255
bis(3,6-ditert-butylnaphthalen-2-yl) [4-(trifluoromethyl)phenyl] phosphite
CID 19087200
bis(3,6-ditert-butylnaphthalen-2-yl) (2,4-ditert-butylphenyl) phosphite
CID 23002702
(2-tert-butylphenyl) bis(3,6-ditert-butylnaphthalen-2-yl) phosphite
CID 23002710
(4-tert-butylphenyl) diphenyl phosphite
CID 19796180
[4-(4-dihydroxyphosphanyloxyphenyl)sulfonyl-2,3,5,6-tetrakis(2,4,6-tritert-butylphenyl)phenyl] dihydrogen phosphite
CID 54242161
[2,4-bis(2-phenylpropan-2-yl)phenyl] methyl [4-(2-phenylpropan-2-yl)phenyl] phosphite
CID 58388390
(2,6-ditert-butylphenyl) diphenyl phosphite
CID 86014872
4-(benzenesulfonyl)-2,6-ditert-butylphenol
CID 18352046

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)phenyl] bis(3,6,8-tritert-butylnaphthalen-2-yl) phosphite?
The IUPAC name of [4-(benzenesulfonyl)phenyl] bis(3,6,8-tritert-butylnaphthalen-2-yl) phosphite (CID 15218832) is [4-(benzenesulfonyl)phenyl] bis(3,6,8-tritert-butylnaphthalen-2-yl) phosphite.
What is the SMILES notation for [4-(benzenesulfonyl)phenyl] bis(3,6,8-tritert-butylnaphthalen-2-yl) phosphite?
The canonical SMILES for [4-(benzenesulfonyl)phenyl] bis(3,6,8-tritert-butylnaphthalen-2-yl) phosphite is CC(C)(C)c1cc(C(C)(C)C)c2cc(OP(Oc3ccc(S(=O)(=O)c4ccccc4)cc3)Oc3cc4c(C(C)(C)C)cc(C(C)(C)C)cc4cc3C(C)(C)C)c(C(C)(C)C)cc2c1.
What is the InChIKey of [4-(benzenesulfonyl)phenyl] bis(3,6,8-tritert-butylnaphthalen-2-yl) phosphite?
The InChIKey is AJWYFKFKVODSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H71O5PS/c1-51(2,3)38-28-36-30-47(55(13,14)15)49(34-43(36)45(32-38)53(7,8)9)60-62(59-40-24-26-42(27-25-40)63(57,58)41-22-20-19-21-23-41)61-50-35-44-37(31-48(50)56(16,17)18)29-39(52(4,5)6)33-46(44)54(10,11)12/h19-35H,1-18H3.
What are the key properties of [4-(benzenesulfonyl)phenyl] bis(3,6,8-tritert-butylnaphthalen-2-yl) phosphite?
[4-(benzenesulfonyl)phenyl] bis(3,6,8-tritert-butylnaphthalen-2-yl) phosphite has a molecular weight of 887.22 g/mol, XLogP of 16.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)phenyl] bis(3,6,8-tritert-butylnaphthalen-2-yl) phosphite is sourced from PubChem (CID 15218832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).