3-aminobenzoic acid;ethyl methanesulfonate

C10H15NO5S — CID 87944736

IUPAC3-aminobenzoic acid;ethyl methanesulfonate
SMILESCCOS(C)(=O)=O.Nc1cccc(C(=O)O)c1
InChIInChI=1S/C7H7NO2.C3H8O3S/c8-6-3-1-2-5(4-6)7(9)10;1-3-6-7(2,4)5/h1-4H,8H2,(H,9,10);3H2,1-2H3
InChIKeyDPOIFPZZVNNPHX-UHFFFAOYSA-N
MW261.30 g/mol
LogP0.95
Rot. Bonds3

About 3-aminobenzoic acid;ethyl methanesulfonate

3-aminobenzoic acid;ethyl methanesulfonate (PubChem CID 87944736) has the molecular formula C10H15NO5S and a molecular weight of 261.30 g/mol. Its IUPAC name is 3-aminobenzoic acid;ethyl methanesulfonate.

Molecular Properties

Compound Name3-aminobenzoic acid;ethyl methanesulfonate
PubChem CID87944736
Molecular FormulaC10H15NO5S
Molecular Weight261.30 g/mol
Exact Mass261.07
IUPAC Name3-aminobenzoic acid;ethyl methanesulfonate
SMILESCCOS(C)(=O)=O.Nc1cccc(C(=O)O)c1
InChIInChI=1S/C7H7NO2.C3H8O3S/c8-6-3-1-2-5(4-6)7(9)10;1-3-6-7(2,4)5/h1-4H,8H2,(H,9,10);3H2,1-2H3
InChIKeyDPOIFPZZVNNPHX-UHFFFAOYSA-N
XLogP0.95
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-aminobenzoic acid;ethoxyethane
CID 70021717
3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 76973010
3-aminobenzoic acid;azane
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3-aminobenzoic acid;prop-1-yne
CID 88718779
3-(3-aminobenzoyl)benzoic acid
CID 18974175
3-aminobenzoic acid;hex-2-yne
CID 70506207
propylsulfonyl 3-aminobenzoate
CID 174234323
1-(3-aminophenyl)propan-1-one;propane
CID 145257024
1-(3-aminophenyl)-2-chloro-2-methylsulfonylpropan-1-one
CID 102549750
benzene-1,3-diamine;4-(4-carboxyphenoxy)benzoic acid
CID 67851830
1-(3-aminophenyl)-2-phenylethane-1,2-dione
CID 18944432
3-ethylsulfonyloxycarbonylbenzoic acid
CID 174987299

Frequently Asked Questions

What is the IUPAC name of 3-aminobenzoic acid;ethyl methanesulfonate?
The IUPAC name of 3-aminobenzoic acid;ethyl methanesulfonate (CID 87944736) is 3-aminobenzoic acid;ethyl methanesulfonate.
What is the SMILES notation for 3-aminobenzoic acid;ethyl methanesulfonate?
The canonical SMILES for 3-aminobenzoic acid;ethyl methanesulfonate is CCOS(C)(=O)=O.Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-aminobenzoic acid;ethyl methanesulfonate?
The InChIKey is DPOIFPZZVNNPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2.C3H8O3S/c8-6-3-1-2-5(4-6)7(9)10;1-3-6-7(2,4)5/h1-4H,8H2,(H,9,10);3H2,1-2H3.
What are the key properties of 3-aminobenzoic acid;ethyl methanesulfonate?
3-aminobenzoic acid;ethyl methanesulfonate has a molecular weight of 261.30 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobenzoic acid;ethyl methanesulfonate is sourced from PubChem (CID 87944736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).