methyl 4-[(3,5-ditert-butylphenyl)methylsulfonylmethyl]benzoate

C24H32O4S — CID 10884226

IUPACmethyl 4-[(3,5-ditert-butylphenyl)methylsulfonylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1
InChIInChI=1S/C24H32O4S/c1-23(2,3)20-12-18(13-21(14-20)24(4,5)6)16-29(26,27)15-17-8-10-19(11-9-17)22(25)28-7/h8-14H,15-16H2,1-7H3
InChIKeyPRDWAVCNIRRUNX-UHFFFAOYSA-N
MW416.58 g/mol
LogP5.18
Rot. Bonds5

About methyl 4-[(3,5-ditert-butylphenyl)methylsulfonylmethyl]benzoate

methyl 4-[(3,5-ditert-butylphenyl)methylsulfonylmethyl]benzoate (PubChem CID 10884226) has the molecular formula C24H32O4S and a molecular weight of 416.58 g/mol. Its IUPAC name is methyl 4-[(3,5-ditert-butylphenyl)methylsulfonylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3,5-ditert-butylphenyl)methylsulfonylmethyl]benzoate
PubChem CID10884226
Molecular FormulaC24H32O4S
Molecular Weight416.58 g/mol
Exact Mass416.20
IUPAC Namemethyl 4-[(3,5-ditert-butylphenyl)methylsulfonylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1
InChIInChI=1S/C24H32O4S/c1-23(2,3)20-12-18(13-21(14-20)24(4,5)6)16-29(26,27)15-17-8-10-19(11-9-17)22(25)28-7/h8-14H,15-16H2,1-7H3
InChIKeyPRDWAVCNIRRUNX-UHFFFAOYSA-N
XLogP5.18
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.58
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 10545954
mtFabH inhibitor, 39
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Benzyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
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Methyl 2-(3,5-dimethylphenyl)-5-(2-methyloctan-2-yl)benzoate
CID 44431987
Methyl 4-[({3-[(4-methylphenyl)sulfonyl]propanoyl}oxy)methyl]benzoate
CID 1303299
Methyl 4-((phenylsulfonyl)methyl)benzoate
CID 364981
Methyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
CID 958564
4-(Methoxycarbonyl)benzyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
CID 1287132
Methyl 3-{[(4-{[(4-methylphenyl)sulfonyl]methyl}benzoyl)oxy]methyl}benzoate
CID 1293861
2-(Butylsulfinyl)-1-[(butylsulfinyl)methyl]ethyl 4-methylbenzoate
CID 2895604
4-[(E)-2-(1-phenylethylsulfonyl)ethenyl]benzoic acid
CID 145992151
Methyl 4-(2-(phenylsulfonyl)vinyl)benzoate
CID 5388094

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,5-ditert-butylphenyl)methylsulfonylmethyl]benzoate?
The IUPAC name of methyl 4-[(3,5-ditert-butylphenyl)methylsulfonylmethyl]benzoate (CID 10884226) is methyl 4-[(3,5-ditert-butylphenyl)methylsulfonylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(3,5-ditert-butylphenyl)methylsulfonylmethyl]benzoate?
The canonical SMILES for methyl 4-[(3,5-ditert-butylphenyl)methylsulfonylmethyl]benzoate is COC(=O)c1ccc(CS(=O)(=O)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1.
What is the InChIKey of methyl 4-[(3,5-ditert-butylphenyl)methylsulfonylmethyl]benzoate?
The InChIKey is PRDWAVCNIRRUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O4S/c1-23(2,3)20-12-18(13-21(14-20)24(4,5)6)16-29(26,27)15-17-8-10-19(11-9-17)22(25)28-7/h8-14H,15-16H2,1-7H3.
What are the key properties of methyl 4-[(3,5-ditert-butylphenyl)methylsulfonylmethyl]benzoate?
methyl 4-[(3,5-ditert-butylphenyl)methylsulfonylmethyl]benzoate has a molecular weight of 416.58 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,5-ditert-butylphenyl)methylsulfonylmethyl]benzoate is sourced from PubChem (CID 10884226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).