3-(2-methylbenzoyl)oxysulfonylpropylsulfonyl 2-methylbenzoate

C19H20O8S2 — CID 154264763

IUPAC3-(2-methylbenzoyl)oxysulfonylpropylsulfonyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OS(=O)(=O)CCCS(=O)(=O)OC(=O)c1ccccc1C
InChIInChI=1S/C19H20O8S2/c1-14-8-3-5-10-16(14)18(20)26-28(22,23)12-7-13-29(24,25)27-19(21)17-11-6-4-9-15(17)2/h3-6,8-11H,7,12-13H2,1-2H3
InChIKeyMEANVDHXORIAFP-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.37
Rot. Bonds8

About 3-(2-methylbenzoyl)oxysulfonylpropylsulfonyl 2-methylbenzoate

3-(2-methylbenzoyl)oxysulfonylpropylsulfonyl 2-methylbenzoate (PubChem CID 154264763) has the molecular formula C19H20O8S2 and a molecular weight of 440.50 g/mol. Its IUPAC name is 3-(2-methylbenzoyl)oxysulfonylpropylsulfonyl 2-methylbenzoate.

Molecular Properties

Compound Name3-(2-methylbenzoyl)oxysulfonylpropylsulfonyl 2-methylbenzoate
PubChem CID154264763
Molecular FormulaC19H20O8S2
Molecular Weight440.50 g/mol
Exact Mass440.06
IUPAC Name3-(2-methylbenzoyl)oxysulfonylpropylsulfonyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OS(=O)(=O)CCCS(=O)(=O)OC(=O)c1ccccc1C
InChIInChI=1S/C19H20O8S2/c1-14-8-3-5-10-16(14)18(20)26-28(22,23)12-7-13-29(24,25)27-19(21)17-11-6-4-9-15(17)2/h3-6,8-11H,7,12-13H2,1-2H3
InChIKeyMEANVDHXORIAFP-UHFFFAOYSA-N
XLogP2.37
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(2-methylbenzoyl)oxysulfonylpropylsulfonyl 2-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbenzoyl)oxysulfonylpropylsulfonyl 2-methylbenzoate?
The IUPAC name of 3-(2-methylbenzoyl)oxysulfonylpropylsulfonyl 2-methylbenzoate (CID 154264763) is 3-(2-methylbenzoyl)oxysulfonylpropylsulfonyl 2-methylbenzoate.
What is the SMILES notation for 3-(2-methylbenzoyl)oxysulfonylpropylsulfonyl 2-methylbenzoate?
The canonical SMILES for 3-(2-methylbenzoyl)oxysulfonylpropylsulfonyl 2-methylbenzoate is Cc1ccccc1C(=O)OS(=O)(=O)CCCS(=O)(=O)OC(=O)c1ccccc1C.
What is the InChIKey of 3-(2-methylbenzoyl)oxysulfonylpropylsulfonyl 2-methylbenzoate?
The InChIKey is MEANVDHXORIAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O8S2/c1-14-8-3-5-10-16(14)18(20)26-28(22,23)12-7-13-29(24,25)27-19(21)17-11-6-4-9-15(17)2/h3-6,8-11H,7,12-13H2,1-2H3.
What are the key properties of 3-(2-methylbenzoyl)oxysulfonylpropylsulfonyl 2-methylbenzoate?
3-(2-methylbenzoyl)oxysulfonylpropylsulfonyl 2-methylbenzoate has a molecular weight of 440.50 g/mol, XLogP of 2.37, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbenzoyl)oxysulfonylpropylsulfonyl 2-methylbenzoate is sourced from PubChem (CID 154264763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).