2-acetyloxyethanesulfonate;adamantane

C14H23O5S- — CID 90789573

IUPAC2-acetyloxyethanesulfonate;adamantane
SMILESC1C2CC3CC1CC(C2)C3.CC(=O)OCCS(=O)(=O)[O-]
InChIInChI=1S/C10H16.C4H8O5S/c1-7-2-9-4-8(1)5-10(3-7)6-9;1-4(5)9-2-3-10(6,7)8/h7-10H,1-6H2;2-3H2,1H3,(H,6,7,8)/p-1
InChIKeyOHNAHOYXEGNNBS-UHFFFAOYSA-M
MW303.40 g/mol
LogP1.93
Rot. Bonds3

About 2-acetyloxyethanesulfonate;adamantane

2-acetyloxyethanesulfonate;adamantane (PubChem CID 90789573) has the molecular formula C14H23O5S- and a molecular weight of 303.40 g/mol. Its IUPAC name is 2-acetyloxyethanesulfonate;adamantane.

Molecular Properties

Compound Name2-acetyloxyethanesulfonate;adamantane
PubChem CID90789573
Molecular FormulaC14H23O5S-
Molecular Weight303.40 g/mol
Exact Mass303.13
IUPAC Name2-acetyloxyethanesulfonate;adamantane
SMILESC1C2CC3CC1CC(C2)C3.CC(=O)OCCS(=O)(=O)[O-]
InChIInChI=1S/C10H16.C4H8O5S/c1-7-2-9-4-8(1)5-10(3-7)6-9;1-4(5)9-2-3-10(6,7)8/h7-10H,1-6H2;2-3H2,1H3,(H,6,7,8)/p-1
InChIKeyOHNAHOYXEGNNBS-UHFFFAOYSA-M
XLogP1.93
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

carbanylium;2-(3-methyladamantane-1-carbonyl)oxyethanesulfonate
CID 160838459
2-chlorosulfonylethyl acetate
CID 13139000
CID 172829845
CID 172829845
sodium 2-propanoyloxyethanesulfonate
CID 172853744
2-(3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxyethanesulfonate
CID 58520265
3-(1-adamantyl)-3-oxopropane-1-sulfonate
CID 156663669
2-(2,2-dimethylbutanoyloxy)ethanesulfonate
CID 59639215
2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethanesulfonate
CID 140586122
calcium bis(2-prop-2-enoyloxyethanesulfonate)
CID 142701395
2-acetyloxyethyl(trimethyl)azanium;hydrogen sulfate
CID 71365429
2-[4-fluoro-3-[(2-propan-2-yl-2-adamantyl)oxy]benzoyl]oxyethanesulfonate
CID 177111905
4-(1-adamantyloxy)butyl acetate
CID 134839652

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethanesulfonate;adamantane?
The IUPAC name of 2-acetyloxyethanesulfonate;adamantane (CID 90789573) is 2-acetyloxyethanesulfonate;adamantane.
What is the SMILES notation for 2-acetyloxyethanesulfonate;adamantane?
The canonical SMILES for 2-acetyloxyethanesulfonate;adamantane is C1C2CC3CC1CC(C2)C3.CC(=O)OCCS(=O)(=O)[O-].
What is the InChIKey of 2-acetyloxyethanesulfonate;adamantane?
The InChIKey is OHNAHOYXEGNNBS-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16.C4H8O5S/c1-7-2-9-4-8(1)5-10(3-7)6-9;1-4(5)9-2-3-10(6,7)8/h7-10H,1-6H2;2-3H2,1H3,(H,6,7,8)/p-1.
What are the key properties of 2-acetyloxyethanesulfonate;adamantane?
2-acetyloxyethanesulfonate;adamantane has a molecular weight of 303.40 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethanesulfonate;adamantane is sourced from PubChem (CID 90789573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).