2-(trimethyl-λ4-sulfanyl)ethyl (1S,2R,5S)-2-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]-5-[4-(trifluoromethylsulfonyloxy)benzoyl]cyclopentane-1-carboxylate

C28H29F6N3O7S2 — CID 129073990

IUPAC2-(trimethyl-λ4-sulfanyl)ethyl (1S,2R,5S)-2-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]-5-[4-(trifluoromethylsulfonyloxy)benzoyl]cyclopentane-1-carboxylate
SMILESCS(C)(C)CCOC(=O)[C@H]1[C@H](Cn2nnc3ccc(C(F)(F)F)cc3c2=O)CC[C@@H]1C(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C28H29F6N3O7S2/c1-45(2,3)13-12-43-26(40)23-17(15-37-25(39)21-14-18(27(29,30)31)7-11-22(21)35-36-37)6-10-20(23)24(38)16-4-8-19(9-5-16)44-46(41,42)28(32,33)34/h4-5,7-9,11,14,17,20,23H,6,10,12-13,15H2,1-3H3/t17-,20-,23-/m0/s1
InChIKeyAKSLCVLMIZCHTO-NYDSKATKSA-N
MW697.68 g/mol
LogP4.80
Rot. Bonds10

About 2-(trimethyl-λ4-sulfanyl)ethyl (1S,2R,5S)-2-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]-5-[4-(trifluoromethylsulfonyloxy)benzoyl]cyclopentane-1-carboxylate

2-(trimethyl-λ4-sulfanyl)ethyl (1S,2R,5S)-2-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]-5-[4-(trifluoromethylsulfonyloxy)benzoyl]cyclopentane-1-carboxylate (PubChem CID 129073990) has the molecular formula C28H29F6N3O7S2 and a molecular weight of 697.68 g/mol. Its IUPAC name is 2-(trimethyl-λ4-sulfanyl)ethyl (1S,2R,5S)-2-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]-5-[4-(trifluoromethylsulfonyloxy)benzoyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Name2-(trimethyl-λ4-sulfanyl)ethyl (1S,2R,5S)-2-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]-5-[4-(trifluoromethylsulfonyloxy)benzoyl]cyclopentane-1-carboxylate
PubChem CID129073990
Molecular FormulaC28H29F6N3O7S2
Molecular Weight697.68 g/mol
Exact Mass697.14
IUPAC Name2-(trimethyl-λ4-sulfanyl)ethyl (1S,2R,5S)-2-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]-5-[4-(trifluoromethylsulfonyloxy)benzoyl]cyclopentane-1-carboxylate
SMILESCS(C)(C)CCOC(=O)[C@H]1[C@H](Cn2nnc3ccc(C(F)(F)F)cc3c2=O)CC[C@@H]1C(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C28H29F6N3O7S2/c1-45(2,3)13-12-43-26(40)23-17(15-37-25(39)21-14-18(27(29,30)31)7-11-22(21)35-36-37)6-10-20(23)24(38)16-4-8-19(9-5-16)44-46(41,42)28(32,33)34/h4-5,7-9,11,14,17,20,23H,6,10,12-13,15H2,1-3H3/t17-,20-,23-/m0/s1
InChIKeyAKSLCVLMIZCHTO-NYDSKATKSA-N
XLogP4.80
TPSA134.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.68
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(trimethyl-λ4-sulfanyl)ethyl (1S,2R,5S)-2-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]-5-[4-(trifluoromethylsulfonyloxy)benzoyl]cyclopentane-1-carboxylate?
The IUPAC name of 2-(trimethyl-λ4-sulfanyl)ethyl (1S,2R,5S)-2-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]-5-[4-(trifluoromethylsulfonyloxy)benzoyl]cyclopentane-1-carboxylate (CID 129073990) is 2-(trimethyl-λ4-sulfanyl)ethyl (1S,2R,5S)-2-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]-5-[4-(trifluoromethylsulfonyloxy)benzoyl]cyclopentane-1-carboxylate.
What is the SMILES notation for 2-(trimethyl-λ4-sulfanyl)ethyl (1S,2R,5S)-2-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]-5-[4-(trifluoromethylsulfonyloxy)benzoyl]cyclopentane-1-carboxylate?
The canonical SMILES for 2-(trimethyl-λ4-sulfanyl)ethyl (1S,2R,5S)-2-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]-5-[4-(trifluoromethylsulfonyloxy)benzoyl]cyclopentane-1-carboxylate is CS(C)(C)CCOC(=O)[C@H]1[C@H](Cn2nnc3ccc(C(F)(F)F)cc3c2=O)CC[C@@H]1C(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 2-(trimethyl-λ4-sulfanyl)ethyl (1S,2R,5S)-2-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]-5-[4-(trifluoromethylsulfonyloxy)benzoyl]cyclopentane-1-carboxylate?
The InChIKey is AKSLCVLMIZCHTO-NYDSKATKSA-N. The full InChI is InChI=1S/C28H29F6N3O7S2/c1-45(2,3)13-12-43-26(40)23-17(15-37-25(39)21-14-18(27(29,30)31)7-11-22(21)35-36-37)6-10-20(23)24(38)16-4-8-19(9-5-16)44-46(41,42)28(32,33)34/h4-5,7-9,11,14,17,20,23H,6,10,12-13,15H2,1-3H3/t17-,20-,23-/m0/s1.
What are the key properties of 2-(trimethyl-λ4-sulfanyl)ethyl (1S,2R,5S)-2-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]-5-[4-(trifluoromethylsulfonyloxy)benzoyl]cyclopentane-1-carboxylate?
2-(trimethyl-λ4-sulfanyl)ethyl (1S,2R,5S)-2-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]-5-[4-(trifluoromethylsulfonyloxy)benzoyl]cyclopentane-1-carboxylate has a molecular weight of 697.68 g/mol, XLogP of 4.80, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trimethyl-λ4-sulfanyl)ethyl (1S,2R,5S)-2-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]-5-[4-(trifluoromethylsulfonyloxy)benzoyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 129073990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).