1-adamantylmethyl 2,2-difluoro-2-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl-(trifluoromethylsulfonyl)sulfamoyl]acetate

C25H30F5NO8S2 — CID 58240406

IUPAC1-adamantylmethyl 2,2-difluoro-2-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl-(trifluoromethylsulfonyl)sulfamoyl]acetate
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)N(CCC1(c2ccccc2)OCCO1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C25H30F5NO8S2/c26-24(27,21(32)37-16-22-13-17-10-18(14-22)12-19(11-17)15-22)40(33,34)31(41(35,36)25(28,29)30)7-6-23(38-8-9-39-23)20-4-2-1-3-5-20/h1-5,17-19H,6-16H2
InChIKeyREWUNMUTTIEWQV-UHFFFAOYSA-N
MW631.64 g/mol
LogP4.11
Rot. Bonds10

About 1-adamantylmethyl 2,2-difluoro-2-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl-(trifluoromethylsulfonyl)sulfamoyl]acetate

1-adamantylmethyl 2,2-difluoro-2-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl-(trifluoromethylsulfonyl)sulfamoyl]acetate (PubChem CID 58240406) has the molecular formula C25H30F5NO8S2 and a molecular weight of 631.64 g/mol. Its IUPAC name is 1-adamantylmethyl 2,2-difluoro-2-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl-(trifluoromethylsulfonyl)sulfamoyl]acetate.

Molecular Properties

Compound Name1-adamantylmethyl 2,2-difluoro-2-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl-(trifluoromethylsulfonyl)sulfamoyl]acetate
PubChem CID58240406
Molecular FormulaC25H30F5NO8S2
Molecular Weight631.64 g/mol
Exact Mass631.13
IUPAC Name1-adamantylmethyl 2,2-difluoro-2-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl-(trifluoromethylsulfonyl)sulfamoyl]acetate
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)N(CCC1(c2ccccc2)OCCO1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C25H30F5NO8S2/c26-24(27,21(32)37-16-22-13-17-10-18(14-22)12-19(11-17)15-22)40(33,34)31(41(35,36)25(28,29)30)7-6-23(38-8-9-39-23)20-4-2-1-3-5-20/h1-5,17-19H,6-16H2
InChIKeyREWUNMUTTIEWQV-UHFFFAOYSA-N
XLogP4.11
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.64
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2,2-difluoro-2-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl-(trifluoromethylsulfonyl)sulfamoyl]acetate?
The IUPAC name of 1-adamantylmethyl 2,2-difluoro-2-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl-(trifluoromethylsulfonyl)sulfamoyl]acetate (CID 58240406) is 1-adamantylmethyl 2,2-difluoro-2-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl-(trifluoromethylsulfonyl)sulfamoyl]acetate.
What is the SMILES notation for 1-adamantylmethyl 2,2-difluoro-2-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl-(trifluoromethylsulfonyl)sulfamoyl]acetate?
The canonical SMILES for 1-adamantylmethyl 2,2-difluoro-2-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl-(trifluoromethylsulfonyl)sulfamoyl]acetate is O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)N(CCC1(c2ccccc2)OCCO1)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-adamantylmethyl 2,2-difluoro-2-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl-(trifluoromethylsulfonyl)sulfamoyl]acetate?
The InChIKey is REWUNMUTTIEWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F5NO8S2/c26-24(27,21(32)37-16-22-13-17-10-18(14-22)12-19(11-17)15-22)40(33,34)31(41(35,36)25(28,29)30)7-6-23(38-8-9-39-23)20-4-2-1-3-5-20/h1-5,17-19H,6-16H2.
What are the key properties of 1-adamantylmethyl 2,2-difluoro-2-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl-(trifluoromethylsulfonyl)sulfamoyl]acetate?
1-adamantylmethyl 2,2-difluoro-2-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl-(trifluoromethylsulfonyl)sulfamoyl]acetate has a molecular weight of 631.64 g/mol, XLogP of 4.11, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2,2-difluoro-2-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl-(trifluoromethylsulfonyl)sulfamoyl]acetate is sourced from PubChem (CID 58240406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).