(3,5-dihydroxy-1-adamantyl)methyl N-(trifluoromethylsulfonyl)sulfamate

C12H18F3NO7S2 — CID 122661174

IUPAC(3,5-dihydroxy-1-adamantyl)methyl N-(trifluoromethylsulfonyl)sulfamate
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)F)OCC12CC3CC(O)(CC(O)(C3)C1)C2
InChIInChI=1S/C12H18F3NO7S2/c13-12(14,15)24(19,20)16-25(21,22)23-7-9-1-8-2-10(17,4-9)6-11(18,3-8)5-9/h8,16-18H,1-7H2
InChIKeyKEEVZLRERYXCBI-UHFFFAOYSA-N
MW409.40 g/mol
LogP0.13
Rot. Bonds5

About (3,5-dihydroxy-1-adamantyl)methyl N-(trifluoromethylsulfonyl)sulfamate

(3,5-dihydroxy-1-adamantyl)methyl N-(trifluoromethylsulfonyl)sulfamate (PubChem CID 122661174) has the molecular formula C12H18F3NO7S2 and a molecular weight of 409.40 g/mol. Its IUPAC name is (3,5-dihydroxy-1-adamantyl)methyl N-(trifluoromethylsulfonyl)sulfamate.

Molecular Properties

Compound Name(3,5-dihydroxy-1-adamantyl)methyl N-(trifluoromethylsulfonyl)sulfamate
PubChem CID122661174
Molecular FormulaC12H18F3NO7S2
Molecular Weight409.40 g/mol
Exact Mass409.05
IUPAC Name(3,5-dihydroxy-1-adamantyl)methyl N-(trifluoromethylsulfonyl)sulfamate
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)F)OCC12CC3CC(O)(CC(O)(C3)C1)C2
InChIInChI=1S/C12H18F3NO7S2/c13-12(14,15)24(19,20)16-25(21,22)23-7-9-1-8-2-10(17,4-9)6-11(18,3-8)5-9/h8,16-18H,1-7H2
InChIKeyKEEVZLRERYXCBI-UHFFFAOYSA-N
XLogP0.13
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxy-1-adamantyl)methyl N-(trifluoromethylsulfonyl)sulfamate?
The IUPAC name of (3,5-dihydroxy-1-adamantyl)methyl N-(trifluoromethylsulfonyl)sulfamate (CID 122661174) is (3,5-dihydroxy-1-adamantyl)methyl N-(trifluoromethylsulfonyl)sulfamate.
What is the SMILES notation for (3,5-dihydroxy-1-adamantyl)methyl N-(trifluoromethylsulfonyl)sulfamate?
The canonical SMILES for (3,5-dihydroxy-1-adamantyl)methyl N-(trifluoromethylsulfonyl)sulfamate is O=S(=O)(NS(=O)(=O)C(F)(F)F)OCC12CC3CC(O)(CC(O)(C3)C1)C2.
What is the InChIKey of (3,5-dihydroxy-1-adamantyl)methyl N-(trifluoromethylsulfonyl)sulfamate?
The InChIKey is KEEVZLRERYXCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO7S2/c13-12(14,15)24(19,20)16-25(21,22)23-7-9-1-8-2-10(17,4-9)6-11(18,3-8)5-9/h8,16-18H,1-7H2.
What are the key properties of (3,5-dihydroxy-1-adamantyl)methyl N-(trifluoromethylsulfonyl)sulfamate?
(3,5-dihydroxy-1-adamantyl)methyl N-(trifluoromethylsulfonyl)sulfamate has a molecular weight of 409.40 g/mol, XLogP of 0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxy-1-adamantyl)methyl N-(trifluoromethylsulfonyl)sulfamate is sourced from PubChem (CID 122661174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).