bis(2,4-ditert-butylphenyl) sulfanyl phosphate

C28H43O4PS — CID 173040283

IUPACbis(2,4-ditert-butylphenyl) sulfanyl phosphate
SMILESCC(C)(C)c1ccc(OP(=O)(OS)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C28H43O4PS/c1-25(2,3)19-13-15-23(21(17-19)27(7,8)9)30-33(29,32-34)31-24-16-14-20(26(4,5)6)18-22(24)28(10,11)12/h13-18,34H,1-12H3
InChIKeyBKIGPPPHJYLAHA-UHFFFAOYSA-N
MW506.69 g/mol
LogP9.30
Rot. Bonds5

About bis(2,4-ditert-butylphenyl) sulfanyl phosphate

bis(2,4-ditert-butylphenyl) sulfanyl phosphate (PubChem CID 173040283) has the molecular formula C28H43O4PS and a molecular weight of 506.69 g/mol. Its IUPAC name is bis(2,4-ditert-butylphenyl) sulfanyl phosphate.

Molecular Properties

Compound Namebis(2,4-ditert-butylphenyl) sulfanyl phosphate
PubChem CID173040283
Molecular FormulaC28H43O4PS
Molecular Weight506.69 g/mol
Exact Mass506.26
IUPAC Namebis(2,4-ditert-butylphenyl) sulfanyl phosphate
SMILESCC(C)(C)c1ccc(OP(=O)(OS)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C28H43O4PS/c1-25(2,3)19-13-15-23(21(17-19)27(7,8)9)30-33(29,32-34)31-24-16-14-20(26(4,5)6)18-22(24)28(10,11)12/h13-18,34H,1-12H3
InChIKeyBKIGPPPHJYLAHA-UHFFFAOYSA-N
XLogP9.30
TPSA44.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 59.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze bis(2,4-ditert-butylphenyl) sulfanyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(2,4-ditert-butylphenyl) phenyl phosphate;(2,4-ditert-butylphenyl) diphenyl phosphate
CID 158310667
(2,4-ditert-butylphenyl) dihydrogen phosphate;hydrate
CID 172684723
tris(2,4-ditert-butylphenoxy)-sulfanylidene-λ5-phosphane
CID 175673047
bis(2,4-ditert-butylphenyl) octyl phosphate
CID 159721323
bis(2,4-ditert-butylphenyl) hydrogen phosphate;1,3-ditert-butylbenzene;2,4-ditert-butylphenol;tris(2,4-ditert-butylphenyl) phosphate
CID 159691743
(2,4-ditert-butylphenyl) (2,4-ditert-butyl-6-sulfanylphenyl) hydrogen phosphate
CID 140989157
(2,4-ditert-butylphenyl) dihydrogen phosphate;(2,4-ditert-butylphenyl) dihydrogen phosphite
CID 159327100
sodium bis(2,4-ditert-butylphenoxy) phosphate
CID 141264993
[2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) hydrogen phosphate
CID 141015068
sodium [2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) phosphate
CID 158188636
2,4-ditert-butyl-1-(trifluoromethoxy)benzene
CID 164683677
(2,4-ditert-butylphenoxy)-dimethylphosphane
CID 19091733

Frequently Asked Questions

What is the IUPAC name of bis(2,4-ditert-butylphenyl) sulfanyl phosphate?
The IUPAC name of bis(2,4-ditert-butylphenyl) sulfanyl phosphate (CID 173040283) is bis(2,4-ditert-butylphenyl) sulfanyl phosphate.
What is the SMILES notation for bis(2,4-ditert-butylphenyl) sulfanyl phosphate?
The canonical SMILES for bis(2,4-ditert-butylphenyl) sulfanyl phosphate is CC(C)(C)c1ccc(OP(=O)(OS)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of bis(2,4-ditert-butylphenyl) sulfanyl phosphate?
The InChIKey is BKIGPPPHJYLAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43O4PS/c1-25(2,3)19-13-15-23(21(17-19)27(7,8)9)30-33(29,32-34)31-24-16-14-20(26(4,5)6)18-22(24)28(10,11)12/h13-18,34H,1-12H3.
What are the key properties of bis(2,4-ditert-butylphenyl) sulfanyl phosphate?
bis(2,4-ditert-butylphenyl) sulfanyl phosphate has a molecular weight of 506.69 g/mol, XLogP of 9.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-ditert-butylphenyl) sulfanyl phosphate is sourced from PubChem (CID 173040283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).