1,3-bis(benzenesulfonyl)propan-2-yl 4-ethenylbenzoate

C24H22O6S2 — CID 171762727

IUPAC1,3-bis(benzenesulfonyl)propan-2-yl 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OC(CS(=O)(=O)c2ccccc2)CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H22O6S2/c1-2-19-13-15-20(16-14-19)24(25)30-21(17-31(26,27)22-9-5-3-6-10-22)18-32(28,29)23-11-7-4-8-12-23/h2-16,21H,1,17-18H2
InChIKeySKPRYKZVUISBMW-UHFFFAOYSA-N
MW470.57 g/mol
LogP3.80
Rot. Bonds9

About 1,3-bis(benzenesulfonyl)propan-2-yl 4-ethenylbenzoate

1,3-bis(benzenesulfonyl)propan-2-yl 4-ethenylbenzoate (PubChem CID 171762727) has the molecular formula C24H22O6S2 and a molecular weight of 470.57 g/mol. Its IUPAC name is 1,3-bis(benzenesulfonyl)propan-2-yl 4-ethenylbenzoate.

Molecular Properties

Compound Name1,3-bis(benzenesulfonyl)propan-2-yl 4-ethenylbenzoate
PubChem CID171762727
Molecular FormulaC24H22O6S2
Molecular Weight470.57 g/mol
Exact Mass470.09
IUPAC Name1,3-bis(benzenesulfonyl)propan-2-yl 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OC(CS(=O)(=O)c2ccccc2)CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H22O6S2/c1-2-19-13-15-20(16-14-19)24(25)30-21(17-31(26,27)22-9-5-3-6-10-22)18-32(28,29)23-11-7-4-8-12-23/h2-16,21H,1,17-18H2
InChIKeySKPRYKZVUISBMW-UHFFFAOYSA-N
XLogP3.80
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(benzenesulfonyl)propan-2-yl 4-ethenylbenzoate?
The IUPAC name of 1,3-bis(benzenesulfonyl)propan-2-yl 4-ethenylbenzoate (CID 171762727) is 1,3-bis(benzenesulfonyl)propan-2-yl 4-ethenylbenzoate.
What is the SMILES notation for 1,3-bis(benzenesulfonyl)propan-2-yl 4-ethenylbenzoate?
The canonical SMILES for 1,3-bis(benzenesulfonyl)propan-2-yl 4-ethenylbenzoate is C=Cc1ccc(C(=O)OC(CS(=O)(=O)c2ccccc2)CS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1,3-bis(benzenesulfonyl)propan-2-yl 4-ethenylbenzoate?
The InChIKey is SKPRYKZVUISBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O6S2/c1-2-19-13-15-20(16-14-19)24(25)30-21(17-31(26,27)22-9-5-3-6-10-22)18-32(28,29)23-11-7-4-8-12-23/h2-16,21H,1,17-18H2.
What are the key properties of 1,3-bis(benzenesulfonyl)propan-2-yl 4-ethenylbenzoate?
1,3-bis(benzenesulfonyl)propan-2-yl 4-ethenylbenzoate has a molecular weight of 470.57 g/mol, XLogP of 3.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(benzenesulfonyl)propan-2-yl 4-ethenylbenzoate is sourced from PubChem (CID 171762727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).