2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetic acid;2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[1-(3-methoxyoxetan-3-yl)-2-propan-2-yltriazol-1-ium-4-yl]sulfonylacetamide;methane;1-(3-methoxyoxetan-3-yl)-2-propan-2-yltriazol-1-ium-4-sulfonamide

C47H74F2N8O11S2+2 — CID 158179477

IUPAC2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetic acid;2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[1-(3-methoxyoxetan-3-yl)-2-propan-2-yltriazol-1-ium-4-yl]sulfonylacetamide;methane;1-(3-methoxyoxetan-3-yl)-2-propan-2-yltriazol-1-ium-4-sulfonamide
SMILESC.CC(C)c1cc(F)cc(C(C)C)c1CC(=O)O.COC1([n+]2cc(S(=O)(=O)NC(=O)Cc3c(C(C)C)cc(F)cc3C(C)C)nn2C(C)C)COC1.COC1([n+]2cc(S(N)(=O)=O)nn2C(C)C)COC1
InChIInChI=1S/C23H33FN4O5S.C14H19FO2.C9H17N4O4S.CH4/c1-14(2)18-8-17(24)9-19(15(3)4)20(18)10-21(29)26-34(30,31)22-11-27(28(25-22)16(5)6)23(32-7)12-33-13-23;1-8(2)11-5-10(15)6-12(9(3)4)13(11)7-14(16)17;1-7(2)13-11-8(18(10,14)15)4-12(13)9(16-3)5-17-6-9;/h8-9,11,14-16H,10,12-13H2,1-7H3;5-6,8-9H,7H2,1-4H3,(H,16,17);4,7H,5-6H2,1-3H3,(H2,10,14,15);1H4/q;;+1;/p+1
InChIKeyQQKFZWGTERNBFU-UHFFFAOYSA-O
MW1029.28 g/mol
LogP5.58
Rot. Bonds17

About 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetic acid;2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[1-(3-methoxyoxetan-3-yl)-2-propan-2-yltriazol-1-ium-4-yl]sulfonylacetamide;methane;1-(3-methoxyoxetan-3-yl)-2-propan-2-yltriazol-1-ium-4-sulfonamide

2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetic acid;2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[1-(3-methoxyoxetan-3-yl)-2-propan-2-yltriazol-1-ium-4-yl]sulfonylacetamide;methane;1-(3-methoxyoxetan-3-yl)-2-propan-2-yltriazol-1-ium-4-sulfonamide (PubChem CID 158179477) has the molecular formula C47H74F2N8O11S2+2 and a molecular weight of 1029.28 g/mol. Its IUPAC name is 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetic acid;2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[1-(3-methoxyoxetan-3-yl)-2-propan-2-yltriazol-1-ium-4-yl]sulfonylacetamide;methane;1-(3-methoxyoxetan-3-yl)-2-propan-2-yltriazol-1-ium-4-sulfonamide.

Molecular Properties

Compound Name2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetic acid;2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[1-(3-methoxyoxetan-3-yl)-2-propan-2-yltriazol-1-ium-4-yl]sulfonylacetamide;methane;1-(3-methoxyoxetan-3-yl)-2-propan-2-yltriazol-1-ium-4-sulfonamide
PubChem CID158179477
Molecular FormulaC47H74F2N8O11S2+2
Molecular Weight1029.28 g/mol
Exact Mass1028.49
IUPAC Name2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetic acid;2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[1-(3-methoxyoxetan-3-yl)-2-propan-2-yltriazol-1-ium-4-yl]sulfonylacetamide;methane;1-(3-methoxyoxetan-3-yl)-2-propan-2-yltriazol-1-ium-4-sulfonamide
SMILESC.CC(C)c1cc(F)cc(C(C)C)c1CC(=O)O.COC1([n+]2cc(S(=O)(=O)NC(=O)Cc3c(C(C)C)cc(F)cc3C(C)C)nn2C(C)C)COC1.COC1([n+]2cc(S(N)(=O)=O)nn2C(C)C)COC1
InChIInChI=1S/C23H33FN4O5S.C14H19FO2.C9H17N4O4S.CH4/c1-14(2)18-8-17(24)9-19(15(3)4)20(18)10-21(29)26-34(30,31)22-11-27(28(25-22)16(5)6)23(32-7)12-33-13-23;1-8(2)11-5-10(15)6-12(9(3)4)13(11)7-14(16)17;1-7(2)13-11-8(18(10,14)15)4-12(13)9(16-3)5-17-6-9;/h8-9,11,14-16H,10,12-13H2,1-7H3;5-6,8-9H,7H2,1-4H3,(H,16,17);4,7H,5-6H2,1-3H3,(H2,10,14,15);1H4/q;;+1;/p+1
InChIKeyQQKFZWGTERNBFU-UHFFFAOYSA-O
XLogP5.58
TPSA241.02 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.28
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetic acid;2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[1-(3-methoxyoxetan-3-yl)-2-propan-2-yltriazol-1-ium-4-yl]sulfonylacetamide;methane;1-(3-methoxyoxetan-3-yl)-2-propan-2-yltriazol-1-ium-4-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetic acid;2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[1-(3-methoxyoxetan-3-yl)-2-propan-2-yltriazol-1-ium-4-yl]sulfonylacetamide;methane;1-(3-methoxyoxetan-3-yl)-2-propan-2-yltriazol-1-ium-4-sulfonamide?
The IUPAC name of 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetic acid;2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[1-(3-methoxyoxetan-3-yl)-2-propan-2-yltriazol-1-ium-4-yl]sulfonylacetamide;methane;1-(3-methoxyoxetan-3-yl)-2-propan-2-yltriazol-1-ium-4-sulfonamide (CID 158179477) is 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetic acid;2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[1-(3-methoxyoxetan-3-yl)-2-propan-2-yltriazol-1-ium-4-yl]sulfonylacetamide;methane;1-(3-methoxyoxetan-3-yl)-2-propan-2-yltriazol-1-ium-4-sulfonamide.
What is the SMILES notation for 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetic acid;2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[1-(3-methoxyoxetan-3-yl)-2-propan-2-yltriazol-1-ium-4-yl]sulfonylacetamide;methane;1-(3-methoxyoxetan-3-yl)-2-propan-2-yltriazol-1-ium-4-sulfonamide?
The canonical SMILES for 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetic acid;2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[1-(3-methoxyoxetan-3-yl)-2-propan-2-yltriazol-1-ium-4-yl]sulfonylacetamide;methane;1-(3-methoxyoxetan-3-yl)-2-propan-2-yltriazol-1-ium-4-sulfonamide is C.CC(C)c1cc(F)cc(C(C)C)c1CC(=O)O.COC1([n+]2cc(S(=O)(=O)NC(=O)Cc3c(C(C)C)cc(F)cc3C(C)C)nn2C(C)C)COC1.COC1([n+]2cc(S(N)(=O)=O)nn2C(C)C)COC1.
What is the InChIKey of 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetic acid;2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[1-(3-methoxyoxetan-3-yl)-2-propan-2-yltriazol-1-ium-4-yl]sulfonylacetamide;methane;1-(3-methoxyoxetan-3-yl)-2-propan-2-yltriazol-1-ium-4-sulfonamide?
The InChIKey is QQKFZWGTERNBFU-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H33FN4O5S.C14H19FO2.C9H17N4O4S.CH4/c1-14(2)18-8-17(24)9-19(15(3)4)20(18)10-21(29)26-34(30,31)22-11-27(28(25-22)16(5)6)23(32-7)12-33-13-23;1-8(2)11-5-10(15)6-12(9(3)4)13(11)7-14(16)17;1-7(2)13-11-8(18(10,14)15)4-12(13)9(16-3)5-17-6-9;/h8-9,11,14-16H,10,12-13H2,1-7H3;5-6,8-9H,7H2,1-4H3,(H,16,17);4,7H,5-6H2,1-3H3,(H2,10,14,15);1H4/q;;+1;/p+1.
What are the key properties of 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetic acid;2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[1-(3-methoxyoxetan-3-yl)-2-propan-2-yltriazol-1-ium-4-yl]sulfonylacetamide;methane;1-(3-methoxyoxetan-3-yl)-2-propan-2-yltriazol-1-ium-4-sulfonamide?
2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetic acid;2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[1-(3-methoxyoxetan-3-yl)-2-propan-2-yltriazol-1-ium-4-yl]sulfonylacetamide;methane;1-(3-methoxyoxetan-3-yl)-2-propan-2-yltriazol-1-ium-4-sulfonamide has a molecular weight of 1029.28 g/mol, XLogP of 5.58, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetic acid;2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[1-(3-methoxyoxetan-3-yl)-2-propan-2-yltriazol-1-ium-4-yl]sulfonylacetamide;methane;1-(3-methoxyoxetan-3-yl)-2-propan-2-yltriazol-1-ium-4-sulfonamide is sourced from PubChem (CID 158179477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).