2-(1-adamantylcarbamoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

C14H18F5NO5S — CID 129070515

IUPAC2-(1-adamantylcarbamoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H18F5NO5S/c15-13(16,17)10(14(18,19)26(22,23)24)25-11(21)20-12-4-7-1-8(5-12)3-9(2-7)6-12/h7-10H,1-6H2,(H,20,21)(H,22,23,24)
InChIKeyMWPUEJQWQJNVRU-UHFFFAOYSA-N
MW407.36 g/mol
LogP3.09
Rot. Bonds4

About 2-(1-adamantylcarbamoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

2-(1-adamantylcarbamoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 129070515) has the molecular formula C14H18F5NO5S and a molecular weight of 407.36 g/mol. Its IUPAC name is 2-(1-adamantylcarbamoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(1-adamantylcarbamoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
PubChem CID129070515
Molecular FormulaC14H18F5NO5S
Molecular Weight407.36 g/mol
Exact Mass407.08
IUPAC Name2-(1-adamantylcarbamoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H18F5NO5S/c15-13(16,17)10(14(18,19)26(22,23)24)25-11(21)20-12-4-7-1-8(5-12)3-9(2-7)6-12/h7-10H,1-6H2,(H,20,21)(H,22,23,24)
InChIKeyMWPUEJQWQJNVRU-UHFFFAOYSA-N
XLogP3.09
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 58195676
CID 58195676
4,4-bis(trifluoromethylsulfonyl)butan-2-yl N-(1-adamantyl)carbamate
CID 58195677
2-(1-Adamantylcarbamoyloxy)-1,1-difluoroethanesulfonate
CID 59602574
2-(1-Adamantylcarbamoyloxy)-1,1-difluoroethanesulfonic acid
CID 59602575
6-(1-Adamantylcarbamoyloxy)-1,1-difluorohexane-1-sulfonate
CID 59602576
6-(1-Adamantylcarbamoyloxy)-1,1-difluorohexane-1-sulfonic acid
CID 59602577
1,1-Difluoro-2-[(4-oxo-1-adamantyl)carbamoyloxy]ethanesulfonate
CID 59602587
1,1-Difluoro-2-[(4-oxo-1-adamantyl)carbamoyloxy]ethanesulfonic acid
CID 59602588
9-(1-Adamantylcarbamoyloxy)-1,1-difluorononane-1-sulfonate
CID 59602589
9-(1-Adamantylcarbamoyloxy)-1,1-difluorononane-1-sulfonic acid
CID 59602590
8-(1-Adamantylcarbamoyloxy)-1,1-difluorooctane-1-sulfonate
CID 59602599
8-(1-Adamantylcarbamoyloxy)-1,1-difluorooctane-1-sulfonic acid
CID 59602600

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylcarbamoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The IUPAC name of 2-(1-adamantylcarbamoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (CID 129070515) is 2-(1-adamantylcarbamoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-(1-adamantylcarbamoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The canonical SMILES for 2-(1-adamantylcarbamoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is O=C(NC12CC3CC(CC(C3)C1)C2)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-(1-adamantylcarbamoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The InChIKey is MWPUEJQWQJNVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F5NO5S/c15-13(16,17)10(14(18,19)26(22,23)24)25-11(21)20-12-4-7-1-8(5-12)3-9(2-7)6-12/h7-10H,1-6H2,(H,20,21)(H,22,23,24).
What are the key properties of 2-(1-adamantylcarbamoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
2-(1-adamantylcarbamoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 407.36 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylcarbamoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is sourced from PubChem (CID 129070515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).