2-[(1E)-1-[(2S)-4,4-bis(benzenesulfonyl)-2-ethenylcyclopentylidene]ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C27H33BO6S2 — CID 139185377

IUPAC2-[(1E)-1-[(2S)-4,4-bis(benzenesulfonyl)-2-ethenylcyclopentylidene]ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=C[C@@H]1CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)C/C1=C(\C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C27H33BO6S2/c1-7-21-18-27(35(29,30)22-14-10-8-11-15-22,36(31,32)23-16-12-9-13-17-23)19-24(21)20(2)28-33-25(3,4)26(5,6)34-28/h7-17,21H,1,18-19H2,2-6H3/b24-20-/t21-/m1/s1
InChIKeyXETOTCAEBSSDBV-SSXUBFHHSA-N
MW528.50 g/mol
LogP5.17
Rot. Bonds6

About 2-[(1E)-1-[(2S)-4,4-bis(benzenesulfonyl)-2-ethenylcyclopentylidene]ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(1E)-1-[(2S)-4,4-bis(benzenesulfonyl)-2-ethenylcyclopentylidene]ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 139185377) has the molecular formula C27H33BO6S2 and a molecular weight of 528.50 g/mol. Its IUPAC name is 2-[(1E)-1-[(2S)-4,4-bis(benzenesulfonyl)-2-ethenylcyclopentylidene]ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(1E)-1-[(2S)-4,4-bis(benzenesulfonyl)-2-ethenylcyclopentylidene]ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID139185377
Molecular FormulaC27H33BO6S2
Molecular Weight528.50 g/mol
Exact Mass528.18
IUPAC Name2-[(1E)-1-[(2S)-4,4-bis(benzenesulfonyl)-2-ethenylcyclopentylidene]ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=C[C@@H]1CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)C/C1=C(\C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C27H33BO6S2/c1-7-21-18-27(35(29,30)22-14-10-8-11-15-22,36(31,32)23-16-12-9-13-17-23)19-24(21)20(2)28-33-25(3,4)26(5,6)34-28/h7-17,21H,1,18-19H2,2-6H3/b24-20-/t21-/m1/s1
InChIKeyXETOTCAEBSSDBV-SSXUBFHHSA-N
XLogP5.17
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.50
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E)-1-[(2S)-4,4-bis(benzenesulfonyl)-2-ethenylcyclopentylidene]ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(1E)-1-[(2S)-4,4-bis(benzenesulfonyl)-2-ethenylcyclopentylidene]ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 139185377) is 2-[(1E)-1-[(2S)-4,4-bis(benzenesulfonyl)-2-ethenylcyclopentylidene]ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(1E)-1-[(2S)-4,4-bis(benzenesulfonyl)-2-ethenylcyclopentylidene]ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(1E)-1-[(2S)-4,4-bis(benzenesulfonyl)-2-ethenylcyclopentylidene]ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C=C[C@@H]1CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)C/C1=C(\C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[(1E)-1-[(2S)-4,4-bis(benzenesulfonyl)-2-ethenylcyclopentylidene]ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is XETOTCAEBSSDBV-SSXUBFHHSA-N. The full InChI is InChI=1S/C27H33BO6S2/c1-7-21-18-27(35(29,30)22-14-10-8-11-15-22,36(31,32)23-16-12-9-13-17-23)19-24(21)20(2)28-33-25(3,4)26(5,6)34-28/h7-17,21H,1,18-19H2,2-6H3/b24-20-/t21-/m1/s1.
What are the key properties of 2-[(1E)-1-[(2S)-4,4-bis(benzenesulfonyl)-2-ethenylcyclopentylidene]ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(1E)-1-[(2S)-4,4-bis(benzenesulfonyl)-2-ethenylcyclopentylidene]ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 528.50 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E)-1-[(2S)-4,4-bis(benzenesulfonyl)-2-ethenylcyclopentylidene]ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 139185377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).