propan-2-yl 2,5-bis(benzenesulfonyl)pentanoate

C20H24O6S2 — CID 57294602

IUPACpropan-2-yl 2,5-bis(benzenesulfonyl)pentanoate
SMILESCC(C)OC(=O)C(CCCS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H24O6S2/c1-16(2)26-20(21)19(28(24,25)18-12-7-4-8-13-18)14-9-15-27(22,23)17-10-5-3-6-11-17/h3-8,10-13,16,19H,9,14-15H2,1-2H3
InChIKeyARLDZSAOGSLMOM-UHFFFAOYSA-N
MW424.54 g/mol
LogP3.03
Rot. Bonds9

About propan-2-yl 2,5-bis(benzenesulfonyl)pentanoate

propan-2-yl 2,5-bis(benzenesulfonyl)pentanoate (PubChem CID 57294602) has the molecular formula C20H24O6S2 and a molecular weight of 424.54 g/mol. Its IUPAC name is propan-2-yl 2,5-bis(benzenesulfonyl)pentanoate.

Molecular Properties

Compound Namepropan-2-yl 2,5-bis(benzenesulfonyl)pentanoate
PubChem CID57294602
Molecular FormulaC20H24O6S2
Molecular Weight424.54 g/mol
Exact Mass424.10
IUPAC Namepropan-2-yl 2,5-bis(benzenesulfonyl)pentanoate
SMILESCC(C)OC(=O)C(CCCS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H24O6S2/c1-16(2)26-20(21)19(28(24,25)18-12-7-4-8-13-18)14-9-15-27(22,23)17-10-5-3-6-11-17/h3-8,10-13,16,19H,9,14-15H2,1-2H3
InChIKeyARLDZSAOGSLMOM-UHFFFAOYSA-N
XLogP3.03
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,5-bis(benzenesulfonyl)pentanoate?
The IUPAC name of propan-2-yl 2,5-bis(benzenesulfonyl)pentanoate (CID 57294602) is propan-2-yl 2,5-bis(benzenesulfonyl)pentanoate.
What is the SMILES notation for propan-2-yl 2,5-bis(benzenesulfonyl)pentanoate?
The canonical SMILES for propan-2-yl 2,5-bis(benzenesulfonyl)pentanoate is CC(C)OC(=O)C(CCCS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of propan-2-yl 2,5-bis(benzenesulfonyl)pentanoate?
The InChIKey is ARLDZSAOGSLMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O6S2/c1-16(2)26-20(21)19(28(24,25)18-12-7-4-8-13-18)14-9-15-27(22,23)17-10-5-3-6-11-17/h3-8,10-13,16,19H,9,14-15H2,1-2H3.
What are the key properties of propan-2-yl 2,5-bis(benzenesulfonyl)pentanoate?
propan-2-yl 2,5-bis(benzenesulfonyl)pentanoate has a molecular weight of 424.54 g/mol, XLogP of 3.03, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,5-bis(benzenesulfonyl)pentanoate is sourced from PubChem (CID 57294602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).