(3-ethoxycarbonylphenyl)azanium;methanesulfonate

C10H15NO5S — CID 13454

IUPAC(3-ethoxycarbonylphenyl)azanium;methanesulfonate
SMILESCCOC(=O)c1cccc([NH3+])c1.CS(=O)(=O)[O-]
InChIInChI=1S/C9H11NO2.CH4O3S/c1-2-12-9(11)7-4-3-5-8(10)6-7;1-5(2,3)4/h3-6H,2,10H2,1H3;1H3,(H,2,3,4)
InChIKeyFQZJYWMRQDKBQN-UHFFFAOYSA-N
MW261.30 g/mol
LogP-0.10
Rot. Bonds2

About (3-ethoxycarbonylphenyl)azanium;methanesulfonate

(3-ethoxycarbonylphenyl)azanium;methanesulfonate (PubChem CID 13454) has the molecular formula C10H15NO5S and a molecular weight of 261.30 g/mol. Its IUPAC name is (3-ethoxycarbonylphenyl)azanium;methanesulfonate.

Molecular Properties

Compound Name(3-ethoxycarbonylphenyl)azanium;methanesulfonate
PubChem CID13454
Molecular FormulaC10H15NO5S
Molecular Weight261.30 g/mol
Exact Mass261.07
IUPAC Name(3-ethoxycarbonylphenyl)azanium;methanesulfonate
SMILESCCOC(=O)c1cccc([NH3+])c1.CS(=O)(=O)[O-]
InChIInChI=1S/C9H11NO2.CH4O3S/c1-2-12-9(11)7-4-3-5-8(10)6-7;1-5(2,3)4/h3-6H,2,10H2,1H3;1H3,(H,2,3,4)
InChIKeyFQZJYWMRQDKBQN-UHFFFAOYSA-N
XLogP-0.10
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Benzocaine
CID 2337
Butyl 4-aminobenzoate
CID 2482
Ethyl 2-aminobenzoate
CID 6877
Butyl anthranilate
CID 24433
Ethyl 3-aminobenzoate
CID 11400
Risocaine
CID 7174
Isobutamben
CID 7176
Tricaine Methanesulfonate
CID 261501
Allyl anthranilate
CID 24116
Isobutyl anthranilate
CID 24515
3-Hexenyl anthranilate, (3Z)-
CID 5372353
Benzocaine Hydrochloride
CID 10214462

Frequently Asked Questions

What is the IUPAC name of (3-ethoxycarbonylphenyl)azanium;methanesulfonate?
The IUPAC name of (3-ethoxycarbonylphenyl)azanium;methanesulfonate (CID 13454) is (3-ethoxycarbonylphenyl)azanium;methanesulfonate.
What is the SMILES notation for (3-ethoxycarbonylphenyl)azanium;methanesulfonate?
The canonical SMILES for (3-ethoxycarbonylphenyl)azanium;methanesulfonate is CCOC(=O)c1cccc([NH3+])c1.CS(=O)(=O)[O-].
What is the InChIKey of (3-ethoxycarbonylphenyl)azanium;methanesulfonate?
The InChIKey is FQZJYWMRQDKBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.CH4O3S/c1-2-12-9(11)7-4-3-5-8(10)6-7;1-5(2,3)4/h3-6H,2,10H2,1H3;1H3,(H,2,3,4).
What are the key properties of (3-ethoxycarbonylphenyl)azanium;methanesulfonate?
(3-ethoxycarbonylphenyl)azanium;methanesulfonate has a molecular weight of 261.30 g/mol, XLogP of -0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxycarbonylphenyl)azanium;methanesulfonate is sourced from PubChem (CID 13454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).