3-ethyl-2-methyl-2H-1,3-benzoxazole-5-sulfonic acid

C10H13NO4S — CID 129078525

IUPAC3-ethyl-2-methyl-2H-1,3-benzoxazole-5-sulfonic acid
SMILESCCN1c2cc(S(=O)(=O)O)ccc2OC1C
InChIInChI=1S/C10H13NO4S/c1-3-11-7(2)15-10-5-4-8(6-9(10)11)16(12,13)14/h4-7H,3H2,1-2H3,(H,12,13,14)
InChIKeyOWLWOEWVGJHIRI-UHFFFAOYSA-N
MW243.28 g/mol
LogP1.50
Rot. Bonds2

About 3-ethyl-2-methyl-2H-1,3-benzoxazole-5-sulfonic acid

3-ethyl-2-methyl-2H-1,3-benzoxazole-5-sulfonic acid (PubChem CID 129078525) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 3-ethyl-2-methyl-2H-1,3-benzoxazole-5-sulfonic acid.

Molecular Properties

Compound Name3-ethyl-2-methyl-2H-1,3-benzoxazole-5-sulfonic acid
PubChem CID129078525
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name3-ethyl-2-methyl-2H-1,3-benzoxazole-5-sulfonic acid
SMILESCCN1c2cc(S(=O)(=O)O)ccc2OC1C
InChIInChI=1S/C10H13NO4S/c1-3-11-7(2)15-10-5-4-8(6-9(10)11)16(12,13)14/h4-7H,3H2,1-2H3,(H,12,13,14)
InChIKeyOWLWOEWVGJHIRI-UHFFFAOYSA-N
XLogP1.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azane;3-ethyl-2-[(3-ethyl-6-sulfo-2H-1,3-benzothiazol-2-yl)diazenyl]-2H-1,3-benzothiazole-6-sulfonic acid
CID 175312592
(2S)-3-ethyl-2-methyl-2H-1,3-benzoxazin-4-one
CID 125490718
4-ethyl-N,2-dimethyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 82355252
azane;bis(3-ethyl-2H-1,3-benzothiazole-5-sulfonic acid)
CID 174972940
2-ethyl-4-hydroxy-3,4-dihydro-2H-chromene-7-sulfonic acid
CID 129115211
3-(1-ethyl-3-methylpyridin-1-ium-2-yl)-4-methylbenzenesulfonic acid
CID 142725558
3,4-dimethylbenzenesulfonic acid;iron
CID 174654800
3-(2-ethyl-5H-1,2-oxazol-5-yl)benzenesulfonic acid
CID 22448419
3-propanoylbenzenesulfonic acid
CID 148597255
2-ethylbenzene-1,4-disulfonic acid
CID 57045221
N,2-dimethyl-4-propyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 82355251
4-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzenesulfonic acid
CID 146270874

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methyl-2H-1,3-benzoxazole-5-sulfonic acid?
The IUPAC name of 3-ethyl-2-methyl-2H-1,3-benzoxazole-5-sulfonic acid (CID 129078525) is 3-ethyl-2-methyl-2H-1,3-benzoxazole-5-sulfonic acid.
What is the SMILES notation for 3-ethyl-2-methyl-2H-1,3-benzoxazole-5-sulfonic acid?
The canonical SMILES for 3-ethyl-2-methyl-2H-1,3-benzoxazole-5-sulfonic acid is CCN1c2cc(S(=O)(=O)O)ccc2OC1C.
What is the InChIKey of 3-ethyl-2-methyl-2H-1,3-benzoxazole-5-sulfonic acid?
The InChIKey is OWLWOEWVGJHIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-3-11-7(2)15-10-5-4-8(6-9(10)11)16(12,13)14/h4-7H,3H2,1-2H3,(H,12,13,14).
What are the key properties of 3-ethyl-2-methyl-2H-1,3-benzoxazole-5-sulfonic acid?
3-ethyl-2-methyl-2H-1,3-benzoxazole-5-sulfonic acid has a molecular weight of 243.28 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methyl-2H-1,3-benzoxazole-5-sulfonic acid is sourced from PubChem (CID 129078525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).