1,5-bis(benzenesulfonyl)-1,2,4,6-tetrahydrocyclopenta[d]oxepin-7-one

C21H18O6S2 — CID 102279387

IUPAC1,5-bis(benzenesulfonyl)-1,2,4,6-tetrahydrocyclopenta[d]oxepin-7-one
SMILESO=C1C=C2C(=C(S(=O)(=O)c3ccccc3)COCC2S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C21H18O6S2/c22-15-11-18-19(12-15)21(29(25,26)17-9-5-2-6-10-17)14-27-13-20(18)28(23,24)16-7-3-1-4-8-16/h1-11,20H,12-14H2
InChIKeyDESCUHDQSGJUGN-UHFFFAOYSA-N
MW430.50 g/mol
LogP2.49
Rot. Bonds4

About 1,5-bis(benzenesulfonyl)-1,2,4,6-tetrahydrocyclopenta[d]oxepin-7-one

1,5-bis(benzenesulfonyl)-1,2,4,6-tetrahydrocyclopenta[d]oxepin-7-one (PubChem CID 102279387) has the molecular formula C21H18O6S2 and a molecular weight of 430.50 g/mol. Its IUPAC name is 1,5-bis(benzenesulfonyl)-1,2,4,6-tetrahydrocyclopenta[d]oxepin-7-one.

Molecular Properties

Compound Name1,5-bis(benzenesulfonyl)-1,2,4,6-tetrahydrocyclopenta[d]oxepin-7-one
PubChem CID102279387
Molecular FormulaC21H18O6S2
Molecular Weight430.50 g/mol
Exact Mass430.05
IUPAC Name1,5-bis(benzenesulfonyl)-1,2,4,6-tetrahydrocyclopenta[d]oxepin-7-one
SMILESO=C1C=C2C(=C(S(=O)(=O)c3ccccc3)COCC2S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C21H18O6S2/c22-15-11-18-19(12-15)21(29(25,26)17-9-5-2-6-10-17)14-27-13-20(18)28(23,24)16-7-3-1-4-8-16/h1-11,20H,12-14H2
InChIKeyDESCUHDQSGJUGN-UHFFFAOYSA-N
XLogP2.49
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis(benzenesulfonyl)-1,2,4,6-tetrahydrocyclopenta[d]oxepin-7-one?
The IUPAC name of 1,5-bis(benzenesulfonyl)-1,2,4,6-tetrahydrocyclopenta[d]oxepin-7-one (CID 102279387) is 1,5-bis(benzenesulfonyl)-1,2,4,6-tetrahydrocyclopenta[d]oxepin-7-one.
What is the SMILES notation for 1,5-bis(benzenesulfonyl)-1,2,4,6-tetrahydrocyclopenta[d]oxepin-7-one?
The canonical SMILES for 1,5-bis(benzenesulfonyl)-1,2,4,6-tetrahydrocyclopenta[d]oxepin-7-one is O=C1C=C2C(=C(S(=O)(=O)c3ccccc3)COCC2S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 1,5-bis(benzenesulfonyl)-1,2,4,6-tetrahydrocyclopenta[d]oxepin-7-one?
The InChIKey is DESCUHDQSGJUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O6S2/c22-15-11-18-19(12-15)21(29(25,26)17-9-5-2-6-10-17)14-27-13-20(18)28(23,24)16-7-3-1-4-8-16/h1-11,20H,12-14H2.
What are the key properties of 1,5-bis(benzenesulfonyl)-1,2,4,6-tetrahydrocyclopenta[d]oxepin-7-one?
1,5-bis(benzenesulfonyl)-1,2,4,6-tetrahydrocyclopenta[d]oxepin-7-one has a molecular weight of 430.50 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(benzenesulfonyl)-1,2,4,6-tetrahydrocyclopenta[d]oxepin-7-one is sourced from PubChem (CID 102279387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).