3-ethyl-2-sulfooxybenzoic acid

C9H10O6S — CID 175259291

IUPAC3-ethyl-2-sulfooxybenzoic acid
SMILESCCc1cccc(C(=O)O)c1OS(=O)(=O)O
InChIInChI=1S/C9H10O6S/c1-2-6-4-3-5-7(9(10)11)8(6)15-16(12,13)14/h3-5H,2H2,1H3,(H,10,11)(H,12,13,14)
InChIKeyVFDJBDCCHOUPMM-UHFFFAOYSA-N
MW246.24 g/mol
LogP1.13
Rot. Bonds4

About 3-ethyl-2-sulfooxybenzoic acid

3-ethyl-2-sulfooxybenzoic acid (PubChem CID 175259291) has the molecular formula C9H10O6S and a molecular weight of 246.24 g/mol. Its IUPAC name is 3-ethyl-2-sulfooxybenzoic acid.

Molecular Properties

Compound Name3-ethyl-2-sulfooxybenzoic acid
PubChem CID175259291
Molecular FormulaC9H10O6S
Molecular Weight246.24 g/mol
Exact Mass246.02
IUPAC Name3-ethyl-2-sulfooxybenzoic acid
SMILESCCc1cccc(C(=O)O)c1OS(=O)(=O)O
InChIInChI=1S/C9H10O6S/c1-2-6-4-3-5-7(9(10)11)8(6)15-16(12,13)14/h3-5H,2H2,1H3,(H,10,11)(H,12,13,14)
InChIKeyVFDJBDCCHOUPMM-UHFFFAOYSA-N
XLogP1.13
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethylbenzoic acid;tungsten
CID 23518478
2-ethyl-6-(3-ethyl-2-sulfobenzoyl)oxycarbonylbenzenesulfonic acid
CID 129051103
3-ethyl-2-octadec-9-enoxybenzoic acid
CID 70303755
2-ethyl-3-(hydroxymethyl)benzoic acid
CID 141102852
3-ethyl-2-(methoxymethyl)benzoic acid
CID 177243799
2-sulfooxybenzoic acid;sulfuric acid
CID 68615389
3,4-dihydroxy-2-sulfooxybenzoic acid
CID 22146453
5-(2-oxopropyl)naphthalene-1-carboxylic acid
CID 174847527
2-(bromomethyl)-3-ethylbenzoic acid
CID 66619635
2-butoxy-3-butylbenzoic acid
CID 22223226
2-methoxy-3-pentylbenzoic acid
CID 67238338
3-(aminomethyl)-2-methoxybenzoic acid;hydrochloride
CID 140688179

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-sulfooxybenzoic acid?
The IUPAC name of 3-ethyl-2-sulfooxybenzoic acid (CID 175259291) is 3-ethyl-2-sulfooxybenzoic acid.
What is the SMILES notation for 3-ethyl-2-sulfooxybenzoic acid?
The canonical SMILES for 3-ethyl-2-sulfooxybenzoic acid is CCc1cccc(C(=O)O)c1OS(=O)(=O)O.
What is the InChIKey of 3-ethyl-2-sulfooxybenzoic acid?
The InChIKey is VFDJBDCCHOUPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O6S/c1-2-6-4-3-5-7(9(10)11)8(6)15-16(12,13)14/h3-5H,2H2,1H3,(H,10,11)(H,12,13,14).
What are the key properties of 3-ethyl-2-sulfooxybenzoic acid?
3-ethyl-2-sulfooxybenzoic acid has a molecular weight of 246.24 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-sulfooxybenzoic acid is sourced from PubChem (CID 175259291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).