2-[(9-methoxy-4-phenyl-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl 3-(trifluoromethyl)benzenesulfonate

C27H27F3O5S2 — CID 20522847

IUPAC2-[(9-methoxy-4-phenyl-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl 3-(trifluoromethyl)benzenesulfonate
SMILESCOc1cccc2c1C(COCCOS(=O)(=O)c1cccc(C(F)(F)F)c1)SCC(c1ccccc1)C2
InChIInChI=1S/C27H27F3O5S2/c1-33-24-12-5-9-20-15-21(19-7-3-2-4-8-19)18-36-25(26(20)24)17-34-13-14-35-37(31,32)23-11-6-10-22(16-23)27(28,29)30/h2-12,16,21,25H,13-15,17-18H2,1H3
InChIKeyUDBSSTVJUBLEMM-UHFFFAOYSA-N
MW552.64 g/mol
LogP6.25
Rot. Bonds9

About 2-[(9-methoxy-4-phenyl-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl 3-(trifluoromethyl)benzenesulfonate

2-[(9-methoxy-4-phenyl-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl 3-(trifluoromethyl)benzenesulfonate (PubChem CID 20522847) has the molecular formula C27H27F3O5S2 and a molecular weight of 552.64 g/mol. Its IUPAC name is 2-[(9-methoxy-4-phenyl-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name2-[(9-methoxy-4-phenyl-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl 3-(trifluoromethyl)benzenesulfonate
PubChem CID20522847
Molecular FormulaC27H27F3O5S2
Molecular Weight552.64 g/mol
Exact Mass552.13
IUPAC Name2-[(9-methoxy-4-phenyl-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl 3-(trifluoromethyl)benzenesulfonate
SMILESCOc1cccc2c1C(COCCOS(=O)(=O)c1cccc(C(F)(F)F)c1)SCC(c1ccccc1)C2
InChIInChI=1S/C27H27F3O5S2/c1-33-24-12-5-9-20-15-21(19-7-3-2-4-8-19)18-36-25(26(20)24)17-34-13-14-35-37(31,32)23-11-6-10-22(16-23)27(28,29)30/h2-12,16,21,25H,13-15,17-18H2,1H3
InChIKeyUDBSSTVJUBLEMM-UHFFFAOYSA-N
XLogP6.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.64
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(9-methoxy-4-phenyl-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of 2-[(9-methoxy-4-phenyl-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl 3-(trifluoromethyl)benzenesulfonate (CID 20522847) is 2-[(9-methoxy-4-phenyl-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for 2-[(9-methoxy-4-phenyl-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for 2-[(9-methoxy-4-phenyl-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl 3-(trifluoromethyl)benzenesulfonate is COc1cccc2c1C(COCCOS(=O)(=O)c1cccc(C(F)(F)F)c1)SCC(c1ccccc1)C2.
What is the InChIKey of 2-[(9-methoxy-4-phenyl-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is UDBSSTVJUBLEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3O5S2/c1-33-24-12-5-9-20-15-21(19-7-3-2-4-8-19)18-36-25(26(20)24)17-34-13-14-35-37(31,32)23-11-6-10-22(16-23)27(28,29)30/h2-12,16,21,25H,13-15,17-18H2,1H3.
What are the key properties of 2-[(9-methoxy-4-phenyl-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl 3-(trifluoromethyl)benzenesulfonate?
2-[(9-methoxy-4-phenyl-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 552.64 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9-methoxy-4-phenyl-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 20522847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).