4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid;hydrochloride

C9H10ClF3O4S — CID 174921514

IUPAC4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid;hydrochloride
SMILESCCOc1ccc(S(=O)(=O)O)cc1C(F)(F)F.Cl
InChIInChI=1S/C9H9F3O4S.ClH/c1-2-16-8-4-3-6(17(13,14)15)5-7(8)9(10,11)12;/h3-5H,2H2,1H3,(H,13,14,15);1H
InChIKeyXNCQJGCWQDVAGD-UHFFFAOYSA-N
MW306.69 g/mol
LogP2.77
Rot. Bonds3

About 4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid;hydrochloride

4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid;hydrochloride (PubChem CID 174921514) has the molecular formula C9H10ClF3O4S and a molecular weight of 306.69 g/mol. Its IUPAC name is 4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid;hydrochloride.

Molecular Properties

Compound Name4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid;hydrochloride
PubChem CID174921514
Molecular FormulaC9H10ClF3O4S
Molecular Weight306.69 g/mol
Exact Mass305.99
IUPAC Name4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid;hydrochloride
SMILESCCOc1ccc(S(=O)(=O)O)cc1C(F)(F)F.Cl
InChIInChI=1S/C9H9F3O4S.ClH/c1-2-16-8-4-3-6(17(13,14)15)5-7(8)9(10,11)12;/h3-5H,2H2,1H3,(H,13,14,15);1H
InChIKeyXNCQJGCWQDVAGD-UHFFFAOYSA-N
XLogP2.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.69
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Sodium p-perfluorous nonenoxybenzene sulfonate
CID 101233334
4-Methoxy-3-methylbenzenesulfonamide
CID 847787
4-(Perfluoro(2,2-bis(1-methylethyl)(1-methyl)ethen-1-yloxy))benzenesulfonic acid
CID 22457140
2,3-Dihydrobenzofuran-5-sulfonyl Chloride
CID 2776154
4-[1,1,1,5,5,6,6,6-Octafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hex-2-en-2-yl]oxybenzenesulfonic acid
CID 103662
4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzenesulfonic Acid
CID 3020605
4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzenesulfonic Acid
CID 6453825
4-(2-Methylphenoxy)benzene-1-sulfonyl chloride
CID 2794712
4-(Benzyloxy)benzene-1-sulfonyl chloride
CID 4738385
2,2-Dimethyl-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
CID 15611038
4-Methoxy-3-methylbenzene-1-sulfonyl chloride
CID 15915317
3-Ethyl-4-methoxybenzene-1-sulfonyl chloride
CID 15915323

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid;hydrochloride?
The IUPAC name of 4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid;hydrochloride (CID 174921514) is 4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid;hydrochloride.
What is the SMILES notation for 4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid;hydrochloride?
The canonical SMILES for 4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid;hydrochloride is CCOc1ccc(S(=O)(=O)O)cc1C(F)(F)F.Cl.
What is the InChIKey of 4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid;hydrochloride?
The InChIKey is XNCQJGCWQDVAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O4S.ClH/c1-2-16-8-4-3-6(17(13,14)15)5-7(8)9(10,11)12;/h3-5H,2H2,1H3,(H,13,14,15);1H.
What are the key properties of 4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid;hydrochloride?
4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid;hydrochloride has a molecular weight of 306.69 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid;hydrochloride is sourced from PubChem (CID 174921514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).