1-fluoro-3-[(2,3,4,5,6-pentafluorophenyl)-(trifluoromethylsulfonyl)methyl]sulfonyladamantane

C18H15F9O4S2 — CID 59584293

IUPAC1-fluoro-3-[(2,3,4,5,6-pentafluorophenyl)-(trifluoromethylsulfonyl)methyl]sulfonyladamantane
SMILESO=S(=O)(C(c1c(F)c(F)c(F)c(F)c1F)S(=O)(=O)C12CC3CC(CC(F)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C18H15F9O4S2/c19-10-9(11(20)13(22)14(23)12(10)21)15(33(30,31)18(25,26)27)32(28,29)17-4-7-1-8(5-17)3-16(24,2-7)6-17/h7-8,15H,1-6H2
InChIKeyNFRMYZSECYEBPD-UHFFFAOYSA-N
MW530.43 g/mol
LogP4.79
Rot. Bonds4

About 1-fluoro-3-[(2,3,4,5,6-pentafluorophenyl)-(trifluoromethylsulfonyl)methyl]sulfonyladamantane

1-fluoro-3-[(2,3,4,5,6-pentafluorophenyl)-(trifluoromethylsulfonyl)methyl]sulfonyladamantane (PubChem CID 59584293) has the molecular formula C18H15F9O4S2 and a molecular weight of 530.43 g/mol. Its IUPAC name is 1-fluoro-3-[(2,3,4,5,6-pentafluorophenyl)-(trifluoromethylsulfonyl)methyl]sulfonyladamantane.

Molecular Properties

Compound Name1-fluoro-3-[(2,3,4,5,6-pentafluorophenyl)-(trifluoromethylsulfonyl)methyl]sulfonyladamantane
PubChem CID59584293
Molecular FormulaC18H15F9O4S2
Molecular Weight530.43 g/mol
Exact Mass530.03
IUPAC Name1-fluoro-3-[(2,3,4,5,6-pentafluorophenyl)-(trifluoromethylsulfonyl)methyl]sulfonyladamantane
SMILESO=S(=O)(C(c1c(F)c(F)c(F)c(F)c1F)S(=O)(=O)C12CC3CC(CC(F)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C18H15F9O4S2/c19-10-9(11(20)13(22)14(23)12(10)21)15(33(30,31)18(25,26)27)32(28,29)17-4-7-1-8(5-17)3-16(24,2-7)6-17/h7-8,15H,1-6H2
InChIKeyNFRMYZSECYEBPD-UHFFFAOYSA-N
XLogP4.79
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.43
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-fluoro-3-[phenyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane
CID 59584380
[4-[bis(trifluoromethylsulfonyl)methyl]-2,3,5,6-tetrafluorophenyl]phosphane
CID 89295566
1-fluoro-3-(trifluoromethyl)adamantane
CID 13401036
(3-fluoro-1-adamantyl)-methylcarbamic acid
CID 57371772
1,2,3,4,5,6,8-heptafluoro-7-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene
CID 59584341
(5R,7R)-N-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-fluoroadamantane-1-carboxamide
CID 100908597
(5R,7R)-N-[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-fluoroadamantane-1-carboxamide
CID 100612770
1-fluoro-3-(trifluoromethyl)adamantane;prop-2-enoic acid
CID 175603286
(3-fluoro-1-adamantyl)methanamine;hydrochloride
CID 176689228
1,1-difluoro-2-(3-methyl-1-adamantyl)ethanesulfonic acid
CID 123591688
1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 58696662
1-[bis(trifluoromethylsulfonyl)methyl]-4-fluorobenzene
CID 86173511

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[(2,3,4,5,6-pentafluorophenyl)-(trifluoromethylsulfonyl)methyl]sulfonyladamantane?
The IUPAC name of 1-fluoro-3-[(2,3,4,5,6-pentafluorophenyl)-(trifluoromethylsulfonyl)methyl]sulfonyladamantane (CID 59584293) is 1-fluoro-3-[(2,3,4,5,6-pentafluorophenyl)-(trifluoromethylsulfonyl)methyl]sulfonyladamantane.
What is the SMILES notation for 1-fluoro-3-[(2,3,4,5,6-pentafluorophenyl)-(trifluoromethylsulfonyl)methyl]sulfonyladamantane?
The canonical SMILES for 1-fluoro-3-[(2,3,4,5,6-pentafluorophenyl)-(trifluoromethylsulfonyl)methyl]sulfonyladamantane is O=S(=O)(C(c1c(F)c(F)c(F)c(F)c1F)S(=O)(=O)C12CC3CC(CC(F)(C3)C1)C2)C(F)(F)F.
What is the InChIKey of 1-fluoro-3-[(2,3,4,5,6-pentafluorophenyl)-(trifluoromethylsulfonyl)methyl]sulfonyladamantane?
The InChIKey is NFRMYZSECYEBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F9O4S2/c19-10-9(11(20)13(22)14(23)12(10)21)15(33(30,31)18(25,26)27)32(28,29)17-4-7-1-8(5-17)3-16(24,2-7)6-17/h7-8,15H,1-6H2.
What are the key properties of 1-fluoro-3-[(2,3,4,5,6-pentafluorophenyl)-(trifluoromethylsulfonyl)methyl]sulfonyladamantane?
1-fluoro-3-[(2,3,4,5,6-pentafluorophenyl)-(trifluoromethylsulfonyl)methyl]sulfonyladamantane has a molecular weight of 530.43 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[(2,3,4,5,6-pentafluorophenyl)-(trifluoromethylsulfonyl)methyl]sulfonyladamantane is sourced from PubChem (CID 59584293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).