1,3-ditert-butyl-5-(3,5-ditert-butylphenyl)sulfinylbenzene

C28H42OS — CID 70574918

IUPAC1,3-ditert-butyl-5-(3,5-ditert-butylphenyl)sulfinylbenzene
SMILESCC(C)(C)c1cc(S(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C28H42OS/c1-25(2,3)19-13-20(26(4,5)6)16-23(15-19)30(29)24-17-21(27(7,8)9)14-22(18-24)28(10,11)12/h13-18H,1-12H3
InChIKeyGXLUUEHTBXLKRT-UHFFFAOYSA-N
MW426.71 g/mol
LogP8.04
Rot. Bonds2

About 1,3-ditert-butyl-5-(3,5-ditert-butylphenyl)sulfinylbenzene

1,3-ditert-butyl-5-(3,5-ditert-butylphenyl)sulfinylbenzene (PubChem CID 70574918) has the molecular formula C28H42OS and a molecular weight of 426.71 g/mol. Its IUPAC name is 1,3-ditert-butyl-5-(3,5-ditert-butylphenyl)sulfinylbenzene.

Molecular Properties

Compound Name1,3-ditert-butyl-5-(3,5-ditert-butylphenyl)sulfinylbenzene
PubChem CID70574918
Molecular FormulaC28H42OS
Molecular Weight426.71 g/mol
Exact Mass426.30
IUPAC Name1,3-ditert-butyl-5-(3,5-ditert-butylphenyl)sulfinylbenzene
SMILESCC(C)(C)c1cc(S(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C28H42OS/c1-25(2,3)19-13-20(26(4,5)6)16-23(15-19)30(29)24-17-21(27(7,8)9)14-22(18-24)28(10,11)12/h13-18H,1-12H3
InChIKeyGXLUUEHTBXLKRT-UHFFFAOYSA-N
XLogP8.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.71
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-5-(3,5-ditert-butylphenyl)sulfinylbenzene?
The IUPAC name of 1,3-ditert-butyl-5-(3,5-ditert-butylphenyl)sulfinylbenzene (CID 70574918) is 1,3-ditert-butyl-5-(3,5-ditert-butylphenyl)sulfinylbenzene.
What is the SMILES notation for 1,3-ditert-butyl-5-(3,5-ditert-butylphenyl)sulfinylbenzene?
The canonical SMILES for 1,3-ditert-butyl-5-(3,5-ditert-butylphenyl)sulfinylbenzene is CC(C)(C)c1cc(S(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 1,3-ditert-butyl-5-(3,5-ditert-butylphenyl)sulfinylbenzene?
The InChIKey is GXLUUEHTBXLKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42OS/c1-25(2,3)19-13-20(26(4,5)6)16-23(15-19)30(29)24-17-21(27(7,8)9)14-22(18-24)28(10,11)12/h13-18H,1-12H3.
What are the key properties of 1,3-ditert-butyl-5-(3,5-ditert-butylphenyl)sulfinylbenzene?
1,3-ditert-butyl-5-(3,5-ditert-butylphenyl)sulfinylbenzene has a molecular weight of 426.71 g/mol, XLogP of 8.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-5-(3,5-ditert-butylphenyl)sulfinylbenzene is sourced from PubChem (CID 70574918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).