2-methylpropyl 2-(2-methylpropoxysulfonyl)benzoate

C15H22O5S — CID 90417764

IUPAC2-methylpropyl 2-(2-methylpropoxysulfonyl)benzoate
SMILESCC(C)COC(=O)c1ccccc1S(=O)(=O)OCC(C)C
InChIInChI=1S/C15H22O5S/c1-11(2)9-19-15(16)13-7-5-6-8-14(13)21(17,18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3
InChIKeyFHYQHCRAFODVDY-UHFFFAOYSA-N
MW314.40 g/mol
LogP2.86
Rot. Bonds7

About 2-methylpropyl 2-(2-methylpropoxysulfonyl)benzoate

2-methylpropyl 2-(2-methylpropoxysulfonyl)benzoate (PubChem CID 90417764) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is 2-methylpropyl 2-(2-methylpropoxysulfonyl)benzoate.

Molecular Properties

Compound Name2-methylpropyl 2-(2-methylpropoxysulfonyl)benzoate
PubChem CID90417764
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Name2-methylpropyl 2-(2-methylpropoxysulfonyl)benzoate
SMILESCC(C)COC(=O)c1ccccc1S(=O)(=O)OCC(C)C
InChIInChI=1S/C15H22O5S/c1-11(2)9-19-15(16)13-7-5-6-8-14(13)21(17,18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3
InChIKeyFHYQHCRAFODVDY-UHFFFAOYSA-N
XLogP2.86
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 2-(2-methylpropanoyl)benzoate
CID 142743653
2-O-(2-chloropropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 91720151
2-methylpropyl 2-benzoylbenzoate
CID 142743650
2-methylpropyl 2-(2-methylpropylamino)benzoate
CID 19428899
2-O-(3,5-dimethylphenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 6423485
2-O-(4-bromophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 6423523
1-O-(2-methylpropyl) 2-O-octan-3-yl benzene-1,2-dicarboxylate
CID 22020303
2-methylpropyl 2-[(3-chloro-2-hydroxypropyl)amino]benzoate
CID 168636561
bis(2-methylpropyl) 3-fluorobenzene-1,2-dicarboxylate
CID 23502306
2-methylpropyl 2-bromo-3-methylbenzoate
CID 171989965
2-methylpropyl 2-[2-(methylamino)ethyl]benzoate
CID 104548518
tetrakis(2-methylpropyl) perylene-3,4,9,10-tetracarboxylate
CID 123503031

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(2-methylpropoxysulfonyl)benzoate?
The IUPAC name of 2-methylpropyl 2-(2-methylpropoxysulfonyl)benzoate (CID 90417764) is 2-methylpropyl 2-(2-methylpropoxysulfonyl)benzoate.
What is the SMILES notation for 2-methylpropyl 2-(2-methylpropoxysulfonyl)benzoate?
The canonical SMILES for 2-methylpropyl 2-(2-methylpropoxysulfonyl)benzoate is CC(C)COC(=O)c1ccccc1S(=O)(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-(2-methylpropoxysulfonyl)benzoate?
The InChIKey is FHYQHCRAFODVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5S/c1-11(2)9-19-15(16)13-7-5-6-8-14(13)21(17,18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of 2-methylpropyl 2-(2-methylpropoxysulfonyl)benzoate?
2-methylpropyl 2-(2-methylpropoxysulfonyl)benzoate has a molecular weight of 314.40 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(2-methylpropoxysulfonyl)benzoate is sourced from PubChem (CID 90417764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).