[3-(3,4-dimethylphenyl)sulfonyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate

C30H26O8S — CID 1217551

IUPAC[3-(3,4-dimethylphenyl)sulfonyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(OC(=O)c3cccc(OC)c3)c(S(=O)(=O)c3ccc(C)c(C)c3)c2)c1
InChIInChI=1S/C30H26O8S/c1-19-11-13-26(15-20(19)2)39(33,34)28-18-25(37-29(31)21-7-5-9-23(16-21)35-3)12-14-27(28)38-30(32)22-8-6-10-24(17-22)36-4/h5-18H,1-4H3
InChIKeyPNXIZXANFVICCU-UHFFFAOYSA-N
MW546.60 g/mol
LogP5.59
Rot. Bonds8

About [3-(3,4-dimethylphenyl)sulfonyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate

[3-(3,4-dimethylphenyl)sulfonyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate (PubChem CID 1217551) has the molecular formula C30H26O8S and a molecular weight of 546.60 g/mol. Its IUPAC name is [3-(3,4-dimethylphenyl)sulfonyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[3-(3,4-dimethylphenyl)sulfonyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate
PubChem CID1217551
Molecular FormulaC30H26O8S
Molecular Weight546.60 g/mol
Exact Mass546.13
IUPAC Name[3-(3,4-dimethylphenyl)sulfonyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(OC(=O)c3cccc(OC)c3)c(S(=O)(=O)c3ccc(C)c(C)c3)c2)c1
InChIInChI=1S/C30H26O8S/c1-19-11-13-26(15-20(19)2)39(33,34)28-18-25(37-29(31)21-7-5-9-23(16-21)35-3)12-14-27(28)38-30(32)22-8-6-10-24(17-22)36-4/h5-18H,1-4H3
InChIKeyPNXIZXANFVICCU-UHFFFAOYSA-N
XLogP5.59
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.60
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(3-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 3-methoxybenzoate
CID 988900
bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate
CID 3126003
(3,4-dimethylphenyl) 3,4-dimethoxybenzoate
CID 723808
1,4-dimethoxy-2-(4-methoxyphenyl)sulfonylbenzene
CID 132609518
(4-acetyl-2-methoxyphenyl) 3-methoxybenzoate
CID 8868766
(3,4-dimethylphenyl) 4-methoxybenzoate
CID 4928836
[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-methoxybenzoate
CID 6267354
[3-cyclohexyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate
CID 2831606
(3,4-dimethylphenyl) 4-methylsulfonylbenzoate
CID 2671374
bis(3-methoxyphenyl) benzene-1,4-dicarboxylate
CID 91738938
(4-cyanophenyl) 3-methoxybenzoate
CID 532539
(2-oxochromen-7-yl) 3-methoxybenzoate
CID 906993

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethylphenyl)sulfonyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate?
The IUPAC name of [3-(3,4-dimethylphenyl)sulfonyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate (CID 1217551) is [3-(3,4-dimethylphenyl)sulfonyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate.
What is the SMILES notation for [3-(3,4-dimethylphenyl)sulfonyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate?
The canonical SMILES for [3-(3,4-dimethylphenyl)sulfonyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc(OC(=O)c3cccc(OC)c3)c(S(=O)(=O)c3ccc(C)c(C)c3)c2)c1.
What is the InChIKey of [3-(3,4-dimethylphenyl)sulfonyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate?
The InChIKey is PNXIZXANFVICCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O8S/c1-19-11-13-26(15-20(19)2)39(33,34)28-18-25(37-29(31)21-7-5-9-23(16-21)35-3)12-14-27(28)38-30(32)22-8-6-10-24(17-22)36-4/h5-18H,1-4H3.
What are the key properties of [3-(3,4-dimethylphenyl)sulfonyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate?
[3-(3,4-dimethylphenyl)sulfonyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate has a molecular weight of 546.60 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethylphenyl)sulfonyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate is sourced from PubChem (CID 1217551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).