1,4-ditert-butyl-2-undec-10-enylsulfonylbenzene

C25H42O2S — CID 23466828

IUPAC1,4-ditert-butyl-2-undec-10-enylsulfonylbenzene
SMILESC=CCCCCCCCCCS(=O)(=O)c1cc(C(C)(C)C)ccc1C(C)(C)C
InChIInChI=1S/C25H42O2S/c1-8-9-10-11-12-13-14-15-16-19-28(26,27)23-20-21(24(2,3)4)17-18-22(23)25(5,6)7/h8,17-18,20H,1,9-16,19H2,2-7H3
InChIKeyFJSLGUIIHCQAKO-UHFFFAOYSA-N
MW406.68 g/mol
LogP7.36
Rot. Bonds11

About 1,4-ditert-butyl-2-undec-10-enylsulfonylbenzene

1,4-ditert-butyl-2-undec-10-enylsulfonylbenzene (PubChem CID 23466828) has the molecular formula C25H42O2S and a molecular weight of 406.68 g/mol. Its IUPAC name is 1,4-ditert-butyl-2-undec-10-enylsulfonylbenzene.

Molecular Properties

Compound Name1,4-ditert-butyl-2-undec-10-enylsulfonylbenzene
PubChem CID23466828
Molecular FormulaC25H42O2S
Molecular Weight406.68 g/mol
Exact Mass406.29
IUPAC Name1,4-ditert-butyl-2-undec-10-enylsulfonylbenzene
SMILESC=CCCCCCCCCCS(=O)(=O)c1cc(C(C)(C)C)ccc1C(C)(C)C
InChIInChI=1S/C25H42O2S/c1-8-9-10-11-12-13-14-15-16-19-28(26,27)23-20-21(24(2,3)4)17-18-22(23)25(5,6)7/h8,17-18,20H,1,9-16,19H2,2-7H3
InChIKeyFJSLGUIIHCQAKO-UHFFFAOYSA-N
XLogP7.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.68
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-non-8-enylsulfonylbenzonitrile
CID 23466541
1,2,3,4,5-pentamethyl-6-non-8-enylsulfonylbenzene
CID 23466552
3-(4-tert-butylphenyl)-3-dec-9-enyl-2-methyltridec-12-enal
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5-hept-6-enylsulfonyl-2-methoxybenzoic acid
CID 107007603
2,6-ditert-butyl-4-pent-4-enylphenol
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2-(2,4-ditert-butylphenyl)ethanesulfonic acid
CID 87653865
1-(4-tert-butylphenyl)hex-5-en-1-one
CID 114974758
2-(2-undec-10-enylsulfonylphenyl)bicyclo[2.2.1]heptane
CID 23466755
3-decylsulfonyl-4-(trifluoromethyl)benzonitrile
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CID 82891232

Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butyl-2-undec-10-enylsulfonylbenzene?
The IUPAC name of 1,4-ditert-butyl-2-undec-10-enylsulfonylbenzene (CID 23466828) is 1,4-ditert-butyl-2-undec-10-enylsulfonylbenzene.
What is the SMILES notation for 1,4-ditert-butyl-2-undec-10-enylsulfonylbenzene?
The canonical SMILES for 1,4-ditert-butyl-2-undec-10-enylsulfonylbenzene is C=CCCCCCCCCCS(=O)(=O)c1cc(C(C)(C)C)ccc1C(C)(C)C.
What is the InChIKey of 1,4-ditert-butyl-2-undec-10-enylsulfonylbenzene?
The InChIKey is FJSLGUIIHCQAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O2S/c1-8-9-10-11-12-13-14-15-16-19-28(26,27)23-20-21(24(2,3)4)17-18-22(23)25(5,6)7/h8,17-18,20H,1,9-16,19H2,2-7H3.
What are the key properties of 1,4-ditert-butyl-2-undec-10-enylsulfonylbenzene?
1,4-ditert-butyl-2-undec-10-enylsulfonylbenzene has a molecular weight of 406.68 g/mol, XLogP of 7.36, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butyl-2-undec-10-enylsulfonylbenzene is sourced from PubChem (CID 23466828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).