2,6-ditert-butyl-5-[(4-nitrophenyl)methyl]-4-sulfinylcyclohexa-1,5-dien-1-ol

C21H27NO4S — CID 22629978

IUPAC2,6-ditert-butyl-5-[(4-nitrophenyl)methyl]-4-sulfinylcyclohexa-1,5-dien-1-ol
SMILESCC(C)(C)C1=C(O)C(C(C)(C)C)=C(Cc2ccc([N+](=O)[O-])cc2)C(=S=O)C1
InChIInChI=1S/C21H27NO4S/c1-20(2,3)16-12-17(27-26)15(18(19(16)23)21(4,5)6)11-13-7-9-14(10-8-13)22(24)25/h7-10,23H,11-12H2,1-6H3
InChIKeyZMLYCOKSTYTYIB-UHFFFAOYSA-N
MW389.52 g/mol
LogP5.13
Rot. Bonds3

About 2,6-ditert-butyl-5-[(4-nitrophenyl)methyl]-4-sulfinylcyclohexa-1,5-dien-1-ol

2,6-ditert-butyl-5-[(4-nitrophenyl)methyl]-4-sulfinylcyclohexa-1,5-dien-1-ol (PubChem CID 22629978) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is 2,6-ditert-butyl-5-[(4-nitrophenyl)methyl]-4-sulfinylcyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name2,6-ditert-butyl-5-[(4-nitrophenyl)methyl]-4-sulfinylcyclohexa-1,5-dien-1-ol
PubChem CID22629978
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Name2,6-ditert-butyl-5-[(4-nitrophenyl)methyl]-4-sulfinylcyclohexa-1,5-dien-1-ol
SMILESCC(C)(C)C1=C(O)C(C(C)(C)C)=C(Cc2ccc([N+](=O)[O-])cc2)C(=S=O)C1
InChIInChI=1S/C21H27NO4S/c1-20(2,3)16-12-17(27-26)15(18(19(16)23)21(4,5)6)11-13-7-9-14(10-8-13)22(24)25/h7-10,23H,11-12H2,1-6H3
InChIKeyZMLYCOKSTYTYIB-UHFFFAOYSA-N
XLogP5.13
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-5-[(4-nitrophenyl)methyl]-4-sulfinylcyclohexa-1,5-dien-1-ol?
The IUPAC name of 2,6-ditert-butyl-5-[(4-nitrophenyl)methyl]-4-sulfinylcyclohexa-1,5-dien-1-ol (CID 22629978) is 2,6-ditert-butyl-5-[(4-nitrophenyl)methyl]-4-sulfinylcyclohexa-1,5-dien-1-ol.
What is the SMILES notation for 2,6-ditert-butyl-5-[(4-nitrophenyl)methyl]-4-sulfinylcyclohexa-1,5-dien-1-ol?
The canonical SMILES for 2,6-ditert-butyl-5-[(4-nitrophenyl)methyl]-4-sulfinylcyclohexa-1,5-dien-1-ol is CC(C)(C)C1=C(O)C(C(C)(C)C)=C(Cc2ccc([N+](=O)[O-])cc2)C(=S=O)C1.
What is the InChIKey of 2,6-ditert-butyl-5-[(4-nitrophenyl)methyl]-4-sulfinylcyclohexa-1,5-dien-1-ol?
The InChIKey is ZMLYCOKSTYTYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-20(2,3)16-12-17(27-26)15(18(19(16)23)21(4,5)6)11-13-7-9-14(10-8-13)22(24)25/h7-10,23H,11-12H2,1-6H3.
What are the key properties of 2,6-ditert-butyl-5-[(4-nitrophenyl)methyl]-4-sulfinylcyclohexa-1,5-dien-1-ol?
2,6-ditert-butyl-5-[(4-nitrophenyl)methyl]-4-sulfinylcyclohexa-1,5-dien-1-ol has a molecular weight of 389.52 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-5-[(4-nitrophenyl)methyl]-4-sulfinylcyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 22629978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).