[4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-(3,4-dimethylbenzoyl)oxyphenyl] 3,4-dimethylbenzoate

C31H37NO7S — CID 88754584

IUPAC[4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-(3,4-dimethylbenzoyl)oxyphenyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C(OS(C)(=O)=O)C(N)C(C)(C)C)cc2OC(=O)c2ccc(C)c(C)c2)cc1C
InChIInChI=1S/C31H37NO7S/c1-18-9-11-23(15-20(18)3)29(33)37-25-14-13-22(27(39-40(8,35)36)28(32)31(5,6)7)17-26(25)38-30(34)24-12-10-19(2)21(4)16-24/h9-17,27-28H,32H2,1-8H3
InChIKeyXHSNEYMVIIHRBB-UHFFFAOYSA-N
MW567.70 g/mol
LogP5.75
Rot. Bonds8

About [4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-(3,4-dimethylbenzoyl)oxyphenyl] 3,4-dimethylbenzoate

[4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-(3,4-dimethylbenzoyl)oxyphenyl] 3,4-dimethylbenzoate (PubChem CID 88754584) has the molecular formula C31H37NO7S and a molecular weight of 567.70 g/mol. Its IUPAC name is [4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-(3,4-dimethylbenzoyl)oxyphenyl] 3,4-dimethylbenzoate.

Molecular Properties

Compound Name[4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-(3,4-dimethylbenzoyl)oxyphenyl] 3,4-dimethylbenzoate
PubChem CID88754584
Molecular FormulaC31H37NO7S
Molecular Weight567.70 g/mol
Exact Mass567.23
IUPAC Name[4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-(3,4-dimethylbenzoyl)oxyphenyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C(OS(C)(=O)=O)C(N)C(C)(C)C)cc2OC(=O)c2ccc(C)c(C)c2)cc1C
InChIInChI=1S/C31H37NO7S/c1-18-9-11-23(15-20(18)3)29(33)37-25-14-13-22(27(39-40(8,35)36)28(32)31(5,6)7)17-26(25)38-30(34)24-12-10-19(2)21(4)16-24/h9-17,27-28H,32H2,1-8H3
InChIKeyXHSNEYMVIIHRBB-UHFFFAOYSA-N
XLogP5.75
TPSA121.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.70
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-(3,4-dimethylbenzoyl)oxyphenyl] 3,4-dimethylbenzoate?
The IUPAC name of [4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-(3,4-dimethylbenzoyl)oxyphenyl] 3,4-dimethylbenzoate (CID 88754584) is [4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-(3,4-dimethylbenzoyl)oxyphenyl] 3,4-dimethylbenzoate.
What is the SMILES notation for [4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-(3,4-dimethylbenzoyl)oxyphenyl] 3,4-dimethylbenzoate?
The canonical SMILES for [4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-(3,4-dimethylbenzoyl)oxyphenyl] 3,4-dimethylbenzoate is Cc1ccc(C(=O)Oc2ccc(C(OS(C)(=O)=O)C(N)C(C)(C)C)cc2OC(=O)c2ccc(C)c(C)c2)cc1C.
What is the InChIKey of [4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-(3,4-dimethylbenzoyl)oxyphenyl] 3,4-dimethylbenzoate?
The InChIKey is XHSNEYMVIIHRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO7S/c1-18-9-11-23(15-20(18)3)29(33)37-25-14-13-22(27(39-40(8,35)36)28(32)31(5,6)7)17-26(25)38-30(34)24-12-10-19(2)21(4)16-24/h9-17,27-28H,32H2,1-8H3.
What are the key properties of [4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-(3,4-dimethylbenzoyl)oxyphenyl] 3,4-dimethylbenzoate?
[4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-(3,4-dimethylbenzoyl)oxyphenyl] 3,4-dimethylbenzoate has a molecular weight of 567.70 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-(3,4-dimethylbenzoyl)oxyphenyl] 3,4-dimethylbenzoate is sourced from PubChem (CID 88754584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).