methyl 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynylsulfonyl]benzoate

C24H26O4S — CID 22641086

IUPACmethyl 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynylsulfonyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)C#Cc2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C24H26O4S/c1-23(2)13-14-24(3,4)21-16-17(6-11-20(21)23)12-15-29(26,27)19-9-7-18(8-10-19)22(25)28-5/h6-11,16H,13-14H2,1-5H3
InChIKeyAVNUORXOTAQGBM-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.61
Rot. Bonds2

About methyl 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynylsulfonyl]benzoate

methyl 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynylsulfonyl]benzoate (PubChem CID 22641086) has the molecular formula C24H26O4S and a molecular weight of 410.54 g/mol. Its IUPAC name is methyl 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynylsulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynylsulfonyl]benzoate
PubChem CID22641086
Molecular FormulaC24H26O4S
Molecular Weight410.54 g/mol
Exact Mass410.16
IUPAC Namemethyl 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynylsulfonyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)C#Cc2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C24H26O4S/c1-23(2)13-14-24(3,4)21-16-17(6-11-20(21)23)12-15-29(26,27)19-9-7-18(8-10-19)22(25)28-5/h6-11,16H,13-14H2,1-5H3
InChIKeyAVNUORXOTAQGBM-UHFFFAOYSA-N
XLogP4.61
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate
CID 14726493
methane;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid
CID 158237422
2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;methyl 2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate
CID 159887668
4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynoyl]benzoic acid
CID 22619432
3-methyl-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid
CID 178096887
methyl 4-(2-methylsulfonylethynyl)benzoate
CID 175594903
methyl 4-[1-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrrol-2-yl]benzoate
CID 14726514
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
methyl 4-(8-methoxy-5,5,8-trimethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate
CID 54559623
methyl 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)furan-3-yl]benzoate
CID 14726501
methyl 6-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]naphthalene-2-carboxylate
CID 10669381
ethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]benzoate
CID 15411447

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynylsulfonyl]benzoate?
The IUPAC name of methyl 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynylsulfonyl]benzoate (CID 22641086) is methyl 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynylsulfonyl]benzoate.
What is the SMILES notation for methyl 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynylsulfonyl]benzoate?
The canonical SMILES for methyl 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynylsulfonyl]benzoate is COC(=O)c1ccc(S(=O)(=O)C#Cc2ccc3c(c2)C(C)(C)CCC3(C)C)cc1.
What is the InChIKey of methyl 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynylsulfonyl]benzoate?
The InChIKey is AVNUORXOTAQGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O4S/c1-23(2)13-14-24(3,4)21-16-17(6-11-20(21)23)12-15-29(26,27)19-9-7-18(8-10-19)22(25)28-5/h6-11,16H,13-14H2,1-5H3.
What are the key properties of methyl 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynylsulfonyl]benzoate?
methyl 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynylsulfonyl]benzoate has a molecular weight of 410.54 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynylsulfonyl]benzoate is sourced from PubChem (CID 22641086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).