2-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]sulfonylethanol

C25H32O3S — CID 54045323

IUPAC2-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]sulfonylethanol
SMILESCC(=Cc1ccc(S(=O)(=O)CCO)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H32O3S/c1-18(16-19-6-9-21(10-7-19)29(27,28)15-14-26)20-8-11-22-23(17-20)25(4,5)13-12-24(22,2)3/h6-11,16-17,26H,12-15H2,1-5H3
InChIKeyLPDOOXGMTFEVJL-UHFFFAOYSA-N
MW412.60 g/mol
LogP5.36
Rot. Bonds5

About 2-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]sulfonylethanol

2-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]sulfonylethanol (PubChem CID 54045323) has the molecular formula C25H32O3S and a molecular weight of 412.60 g/mol. Its IUPAC name is 2-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]sulfonylethanol.

Molecular Properties

Compound Name2-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]sulfonylethanol
PubChem CID54045323
Molecular FormulaC25H32O3S
Molecular Weight412.60 g/mol
Exact Mass412.21
IUPAC Name2-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]sulfonylethanol
SMILESCC(=Cc1ccc(S(=O)(=O)CCO)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H32O3S/c1-18(16-19-6-9-21(10-7-19)29(27,28)15-14-26)20-8-11-22-23(17-20)25(4,5)13-12-24(22,2)3/h6-11,16-17,26H,12-15H2,1-5H3
InChIKeyLPDOOXGMTFEVJL-UHFFFAOYSA-N
XLogP5.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.60
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(E)-1-(4-ethylsulfonylphenyl)prop-1-en-2-yl]-1,1,4,4-tetramethyl-2,3-dihydronaphthalene
CID 6435463
4-[(Z)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenesulfonic acid
CID 6439761
[4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]phosphonic acid
CID 14371698
1,1,4,4-tetramethyl-6-[(Z)-1-(4-phenylphenyl)prop-1-en-2-yl]-2,3-dihydronaphthalene
CID 18990095
1,1,4,4-tetramethyl-6-[(E)-1-(4-phenylphenyl)prop-1-en-2-yl]-2,3-dihydronaphthalene
CID 14425582
6-[(E)-1-(3,5-dimethylphenyl)prop-1-en-2-yl]-1,1,4,4-tetramethyl-2,3-dihydronaphthalene
CID 14425598
N-methyl-2-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenoxy]ethanamine
CID 54313138
methanamine;[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]methyl dihydrogen phosphate
CID 70425103
1,1,4,4-tetramethyl-6-[1-[4-(2-methylsulfinylethoxy)phenyl]prop-1-en-2-yl]-2,3-dihydronaphthalene
CID 67785927
piperidine;4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid
CID 159386403
bis(N-methylmethanamine);[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]methyl dihydrogen phosphate
CID 70425594
N-[methylamino-[[4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]methoxy]phosphoryl]methanamine
CID 70425098

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]sulfonylethanol?
The IUPAC name of 2-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]sulfonylethanol (CID 54045323) is 2-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]sulfonylethanol.
What is the SMILES notation for 2-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]sulfonylethanol?
The canonical SMILES for 2-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]sulfonylethanol is CC(=Cc1ccc(S(=O)(=O)CCO)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C.
What is the InChIKey of 2-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]sulfonylethanol?
The InChIKey is LPDOOXGMTFEVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O3S/c1-18(16-19-6-9-21(10-7-19)29(27,28)15-14-26)20-8-11-22-23(17-20)25(4,5)13-12-24(22,2)3/h6-11,16-17,26H,12-15H2,1-5H3.
What are the key properties of 2-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]sulfonylethanol?
2-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]sulfonylethanol has a molecular weight of 412.60 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]sulfonylethanol is sourced from PubChem (CID 54045323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).