(2,4-ditert-butylphenyl) (2,4-ditert-butyl-6-sulfanylphenyl) hydrogen phosphate

C28H43O4PS — CID 140989157

IUPAC(2,4-ditert-butylphenyl) (2,4-ditert-butyl-6-sulfanylphenyl) hydrogen phosphate
SMILESCC(C)(C)c1ccc(OP(=O)(O)Oc2c(S)cc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C28H43O4PS/c1-25(2,3)18-13-14-22(20(15-18)27(7,8)9)31-33(29,30)32-24-21(28(10,11)12)16-19(17-23(24)34)26(4,5)6/h13-17,34H,1-12H3,(H,29,30)
InChIKeyQIHJPFONZMEZFI-UHFFFAOYSA-N
MW506.69 g/mol
LogP8.72
Rot. Bonds4

About (2,4-ditert-butylphenyl) (2,4-ditert-butyl-6-sulfanylphenyl) hydrogen phosphate

(2,4-ditert-butylphenyl) (2,4-ditert-butyl-6-sulfanylphenyl) hydrogen phosphate (PubChem CID 140989157) has the molecular formula C28H43O4PS and a molecular weight of 506.69 g/mol. Its IUPAC name is (2,4-ditert-butylphenyl) (2,4-ditert-butyl-6-sulfanylphenyl) hydrogen phosphate.

Molecular Properties

Compound Name(2,4-ditert-butylphenyl) (2,4-ditert-butyl-6-sulfanylphenyl) hydrogen phosphate
PubChem CID140989157
Molecular FormulaC28H43O4PS
Molecular Weight506.69 g/mol
Exact Mass506.26
IUPAC Name(2,4-ditert-butylphenyl) (2,4-ditert-butyl-6-sulfanylphenyl) hydrogen phosphate
SMILESCC(C)(C)c1ccc(OP(=O)(O)Oc2c(S)cc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C28H43O4PS/c1-25(2,3)18-13-14-22(20(15-18)27(7,8)9)31-33(29,30)32-24-21(28(10,11)12)16-19(17-23(24)34)26(4,5)6/h13-17,34H,1-12H3,(H,29,30)
InChIKeyQIHJPFONZMEZFI-UHFFFAOYSA-N
XLogP8.72
TPSA55.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) hydrogen phosphate
CID 141015068
(2,4-ditert-butylphenyl) dihydrogen phosphate;hydrate
CID 172684723
bis(2,4-ditert-butylphenyl) hydrogen phosphate;1,3-ditert-butylbenzene;2,4-ditert-butylphenol;tris(2,4-ditert-butylphenyl) phosphate
CID 159691743
bis(2,4-ditert-butylphenyl) sulfanyl phosphate
CID 173040283
bis(3,5-ditert-butyl-2-hydroxyphenyl) hydrogen phosphate
CID 175526623
(2,4-ditert-butylphenyl) dihydrogen phosphate;(2,4-ditert-butylphenyl) dihydrogen phosphite
CID 159327100
(2,4,6-tritert-butylphenyl) dihydrogen phosphate
CID 66794028
(2,4-ditert-butyl-6-ethylidenecyclohexa-2,4-dien-1-yl) (2,4-ditert-butylphenyl) hydrogen phosphate
CID 140989155
tris(2,4-ditert-butylphenoxy)-sulfanylidene-λ5-phosphane
CID 175673047
bis(2,4-ditert-butylphenyl) phenyl phosphate;(2,4-ditert-butylphenyl) diphenyl phosphate
CID 158310667
2-(2,4-ditert-butylphenoxy)-N-[2-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]cyclohexyl]acetamide
CID 17357144
2-(2,4-ditert-butylphenoxy)acetic acid
CID 794760

Frequently Asked Questions

What is the IUPAC name of (2,4-ditert-butylphenyl) (2,4-ditert-butyl-6-sulfanylphenyl) hydrogen phosphate?
The IUPAC name of (2,4-ditert-butylphenyl) (2,4-ditert-butyl-6-sulfanylphenyl) hydrogen phosphate (CID 140989157) is (2,4-ditert-butylphenyl) (2,4-ditert-butyl-6-sulfanylphenyl) hydrogen phosphate.
What is the SMILES notation for (2,4-ditert-butylphenyl) (2,4-ditert-butyl-6-sulfanylphenyl) hydrogen phosphate?
The canonical SMILES for (2,4-ditert-butylphenyl) (2,4-ditert-butyl-6-sulfanylphenyl) hydrogen phosphate is CC(C)(C)c1ccc(OP(=O)(O)Oc2c(S)cc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of (2,4-ditert-butylphenyl) (2,4-ditert-butyl-6-sulfanylphenyl) hydrogen phosphate?
The InChIKey is QIHJPFONZMEZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43O4PS/c1-25(2,3)18-13-14-22(20(15-18)27(7,8)9)31-33(29,30)32-24-21(28(10,11)12)16-19(17-23(24)34)26(4,5)6/h13-17,34H,1-12H3,(H,29,30).
What are the key properties of (2,4-ditert-butylphenyl) (2,4-ditert-butyl-6-sulfanylphenyl) hydrogen phosphate?
(2,4-ditert-butylphenyl) (2,4-ditert-butyl-6-sulfanylphenyl) hydrogen phosphate has a molecular weight of 506.69 g/mol, XLogP of 8.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-ditert-butylphenyl) (2,4-ditert-butyl-6-sulfanylphenyl) hydrogen phosphate is sourced from PubChem (CID 140989157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).