(2-acetyloxybenzoyl)-sulfanylazanium

C9H10NO3S+ — CID 173416352

IUPAC(2-acetyloxybenzoyl)-sulfanylazanium
SMILESCC(=O)Oc1ccccc1C(=O)[NH2+]S
InChIInChI=1S/C9H9NO3S/c1-6(11)13-8-5-3-2-4-7(8)9(12)10-14/h2-5,14H,1H3,(H,10,12)/p+1
InChIKeyADGRMDZUOYDTBO-UHFFFAOYSA-O
MW212.25 g/mol
LogP0.16
Rot. Bonds2

About (2-acetyloxybenzoyl)-sulfanylazanium

(2-acetyloxybenzoyl)-sulfanylazanium (PubChem CID 173416352) has the molecular formula C9H10NO3S+ and a molecular weight of 212.25 g/mol. Its IUPAC name is (2-acetyloxybenzoyl)-sulfanylazanium.

Molecular Properties

Compound Name(2-acetyloxybenzoyl)-sulfanylazanium
PubChem CID173416352
Molecular FormulaC9H10NO3S+
Molecular Weight212.25 g/mol
Exact Mass212.04
IUPAC Name(2-acetyloxybenzoyl)-sulfanylazanium
SMILESCC(=O)Oc1ccccc1C(=O)[NH2+]S
InChIInChI=1S/C9H9NO3S/c1-6(11)13-8-5-3-2-4-7(8)9(12)10-14/h2-5,14H,1H3,(H,10,12)/p+1
InChIKeyADGRMDZUOYDTBO-UHFFFAOYSA-O
XLogP0.16
TPSA59.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
2-acetyloxybenzoic acid;ethene
CID 67877309
[2-(2-hydroxyacetyl)phenyl] acetate
CID 101117820
zinc;bis(2-acetyloxybenzoate);dihydrate
CID 139063518
sodium;2-acetyloxybenzoate;carbonic acid
CID 66790092
2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543
[2-(2-aminoacetyl)phenyl] acetate
CID 129189924
[2-(acetylcarbamoyl)phenyl] acetate
CID 12538006
2-acetyloxybenzoic acid;(E)-but-2-enedioic acid
CID 135328306
[2-(1-phenylethenyl)phenyl] acetate
CID 162348205
[2-(methoxycarbamoyl)phenyl] acetate
CID 59130426
calcium;2-acetyloxybenzoate;urea
CID 23618458

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxybenzoyl)-sulfanylazanium?
The IUPAC name of (2-acetyloxybenzoyl)-sulfanylazanium (CID 173416352) is (2-acetyloxybenzoyl)-sulfanylazanium.
What is the SMILES notation for (2-acetyloxybenzoyl)-sulfanylazanium?
The canonical SMILES for (2-acetyloxybenzoyl)-sulfanylazanium is CC(=O)Oc1ccccc1C(=O)[NH2+]S.
What is the InChIKey of (2-acetyloxybenzoyl)-sulfanylazanium?
The InChIKey is ADGRMDZUOYDTBO-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H9NO3S/c1-6(11)13-8-5-3-2-4-7(8)9(12)10-14/h2-5,14H,1H3,(H,10,12)/p+1.
What are the key properties of (2-acetyloxybenzoyl)-sulfanylazanium?
(2-acetyloxybenzoyl)-sulfanylazanium has a molecular weight of 212.25 g/mol, XLogP of 0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxybenzoyl)-sulfanylazanium is sourced from PubChem (CID 173416352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).