1-(sulfinatocarbamoyl)-3-(2,3,3-trifluorobutoxycarbonyl)adamantane

C16H21F3NO5S- — CID 174358875

IUPAC1-(sulfinatocarbamoyl)-3-(2,3,3-trifluorobutoxycarbonyl)adamantane
SMILESCC(F)(F)C(F)COC(=O)C12CC3CC(CC(C(=O)NS(=O)[O-])(C3)C1)C2
InChIInChI=1S/C16H22F3NO5S/c1-14(18,19)11(17)7-25-13(22)16-5-9-2-10(6-16)4-15(3-9,8-16)12(21)20-26(23)24/h9-11H,2-8H2,1H3,(H,20,21)(H,23,24)/p-1
InChIKeyQORFABKKGUBKPN-UHFFFAOYSA-M
MW396.41 g/mol
LogP2.02
Rot. Bonds6

About 1-(sulfinatocarbamoyl)-3-(2,3,3-trifluorobutoxycarbonyl)adamantane

1-(sulfinatocarbamoyl)-3-(2,3,3-trifluorobutoxycarbonyl)adamantane (PubChem CID 174358875) has the molecular formula C16H21F3NO5S- and a molecular weight of 396.41 g/mol. Its IUPAC name is 1-(sulfinatocarbamoyl)-3-(2,3,3-trifluorobutoxycarbonyl)adamantane.

Molecular Properties

Compound Name1-(sulfinatocarbamoyl)-3-(2,3,3-trifluorobutoxycarbonyl)adamantane
PubChem CID174358875
Molecular FormulaC16H21F3NO5S-
Molecular Weight396.41 g/mol
Exact Mass396.11
IUPAC Name1-(sulfinatocarbamoyl)-3-(2,3,3-trifluorobutoxycarbonyl)adamantane
SMILESCC(F)(F)C(F)COC(=O)C12CC3CC(CC(C(=O)NS(=O)[O-])(C3)C1)C2
InChIInChI=1S/C16H22F3NO5S/c1-14(18,19)11(17)7-25-13(22)16-5-9-2-10(6-16)4-15(3-9,8-16)12(21)20-26(23)24/h9-11H,2-8H2,1H3,(H,20,21)(H,23,24)/p-1
InChIKeyQORFABKKGUBKPN-UHFFFAOYSA-M
XLogP2.02
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl] adamantane-1,3-dicarboxylate
CID 70192145
2-[3-(3,3-difluorobutan-2-yloxycarbonyl)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 165088501
sodium 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate
CID 59185153
bis(1,1,1,3,3,3-hexafluoropropan-2-yl) adamantane-1,3-dicarboxylate
CID 146607098
bis[2-(dimethylamino)ethyl] adamantane-1,3-dicarboxylate dichloride
CID 21205610
[2-(methylamino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98306479
sulfane;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonic acid
CID 175782295
3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate
CID 58122770
2-[3-(adamantane-1-carbonyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate
CID 156681635
adamantane-1,3-dicarbohydrazide
CID 122207012
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7833164
(4-tert-butylphenyl)methyl 3-hydroxyadamantane-1-carboxylate
CID 5006139

Frequently Asked Questions

What is the IUPAC name of 1-(sulfinatocarbamoyl)-3-(2,3,3-trifluorobutoxycarbonyl)adamantane?
The IUPAC name of 1-(sulfinatocarbamoyl)-3-(2,3,3-trifluorobutoxycarbonyl)adamantane (CID 174358875) is 1-(sulfinatocarbamoyl)-3-(2,3,3-trifluorobutoxycarbonyl)adamantane.
What is the SMILES notation for 1-(sulfinatocarbamoyl)-3-(2,3,3-trifluorobutoxycarbonyl)adamantane?
The canonical SMILES for 1-(sulfinatocarbamoyl)-3-(2,3,3-trifluorobutoxycarbonyl)adamantane is CC(F)(F)C(F)COC(=O)C12CC3CC(CC(C(=O)NS(=O)[O-])(C3)C1)C2.
What is the InChIKey of 1-(sulfinatocarbamoyl)-3-(2,3,3-trifluorobutoxycarbonyl)adamantane?
The InChIKey is QORFABKKGUBKPN-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H22F3NO5S/c1-14(18,19)11(17)7-25-13(22)16-5-9-2-10(6-16)4-15(3-9,8-16)12(21)20-26(23)24/h9-11H,2-8H2,1H3,(H,20,21)(H,23,24)/p-1.
What are the key properties of 1-(sulfinatocarbamoyl)-3-(2,3,3-trifluorobutoxycarbonyl)adamantane?
1-(sulfinatocarbamoyl)-3-(2,3,3-trifluorobutoxycarbonyl)adamantane has a molecular weight of 396.41 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(sulfinatocarbamoyl)-3-(2,3,3-trifluorobutoxycarbonyl)adamantane is sourced from PubChem (CID 174358875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).