1,3-bis(benzenesulfonyl)propan-2-yl prop-2-enoate

C18H18O6S2 — CID 171762672

IUPAC1,3-bis(benzenesulfonyl)propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(CS(=O)(=O)c1ccccc1)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18O6S2/c1-2-18(19)24-15(13-25(20,21)16-9-5-3-6-10-16)14-26(22,23)17-11-7-4-8-12-17/h2-12,15H,1,13-14H2
InChIKeyQVMIZLNMLGIIAE-UHFFFAOYSA-N
MW394.47 g/mol
LogP2.03
Rot. Bonds8

About 1,3-bis(benzenesulfonyl)propan-2-yl prop-2-enoate

1,3-bis(benzenesulfonyl)propan-2-yl prop-2-enoate (PubChem CID 171762672) has the molecular formula C18H18O6S2 and a molecular weight of 394.47 g/mol. Its IUPAC name is 1,3-bis(benzenesulfonyl)propan-2-yl prop-2-enoate.

Molecular Properties

Compound Name1,3-bis(benzenesulfonyl)propan-2-yl prop-2-enoate
PubChem CID171762672
Molecular FormulaC18H18O6S2
Molecular Weight394.47 g/mol
Exact Mass394.05
IUPAC Name1,3-bis(benzenesulfonyl)propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(CS(=O)(=O)c1ccccc1)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18O6S2/c1-2-18(19)24-15(13-25(20,21)16-9-5-3-6-10-16)14-26(22,23)17-11-7-4-8-12-17/h2-12,15H,1,13-14H2
InChIKeyQVMIZLNMLGIIAE-UHFFFAOYSA-N
XLogP2.03
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(benzenesulfonyl)propan-2-yl prop-2-enoate?
The IUPAC name of 1,3-bis(benzenesulfonyl)propan-2-yl prop-2-enoate (CID 171762672) is 1,3-bis(benzenesulfonyl)propan-2-yl prop-2-enoate.
What is the SMILES notation for 1,3-bis(benzenesulfonyl)propan-2-yl prop-2-enoate?
The canonical SMILES for 1,3-bis(benzenesulfonyl)propan-2-yl prop-2-enoate is C=CC(=O)OC(CS(=O)(=O)c1ccccc1)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 1,3-bis(benzenesulfonyl)propan-2-yl prop-2-enoate?
The InChIKey is QVMIZLNMLGIIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6S2/c1-2-18(19)24-15(13-25(20,21)16-9-5-3-6-10-16)14-26(22,23)17-11-7-4-8-12-17/h2-12,15H,1,13-14H2.
What are the key properties of 1,3-bis(benzenesulfonyl)propan-2-yl prop-2-enoate?
1,3-bis(benzenesulfonyl)propan-2-yl prop-2-enoate has a molecular weight of 394.47 g/mol, XLogP of 2.03, 8 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 prop-2-enoate is sourced from PubChem (CID 171762672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).