3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzenesulfonic acid

C14H10ClF3O4S — CID 155146123

IUPAC3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C14H10ClF3O4S/c15-12-7-10(14(16,17)18)4-5-13(12)22-8-9-2-1-3-11(6-9)23(19,20)21/h1-7H,8H2,(H,19,20,21)
InChIKeyJBMFZIXMCSWGAH-UHFFFAOYSA-N
MW366.74 g/mol
LogP4.18
Rot. Bonds4

About 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzenesulfonic acid

3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzenesulfonic acid (PubChem CID 155146123) has the molecular formula C14H10ClF3O4S and a molecular weight of 366.74 g/mol. Its IUPAC name is 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzenesulfonic acid
PubChem CID155146123
Molecular FormulaC14H10ClF3O4S
Molecular Weight366.74 g/mol
Exact Mass365.99
IUPAC Name3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C14H10ClF3O4S/c15-12-7-10(14(16,17)18)4-5-13(12)22-8-9-2-1-3-11(6-9)23(19,20)21/h1-7H,8H2,(H,19,20,21)
InChIKeyJBMFZIXMCSWGAH-UHFFFAOYSA-N
XLogP4.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.74
LogP ≤ 54.18
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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Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzenesulfonic acid?
The IUPAC name of 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzenesulfonic acid (CID 155146123) is 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzenesulfonic acid.
What is the SMILES notation for 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzenesulfonic acid?
The canonical SMILES for 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzenesulfonic acid is O=S(=O)(O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzenesulfonic acid?
The InChIKey is JBMFZIXMCSWGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3O4S/c15-12-7-10(14(16,17)18)4-5-13(12)22-8-9-2-1-3-11(6-9)23(19,20)21/h1-7H,8H2,(H,19,20,21).
What are the key properties of 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzenesulfonic acid?
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzenesulfonic acid has a molecular weight of 366.74 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzenesulfonic acid is sourced from PubChem (CID 155146123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).