[3-chloro-4-(2-hydroxyethyl)phenyl] trifluoromethanesulfonate

C9H8ClF3O4S — CID 86013382

IUPAC[3-chloro-4-(2-hydroxyethyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(CCO)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C9H8ClF3O4S/c10-8-5-7(2-1-6(8)3-4-14)17-18(15,16)9(11,12)13/h1-2,5,14H,3-4H2
InChIKeyBDDHQHCJPBKYEO-UHFFFAOYSA-N
MW304.67 g/mol
LogP2.10
Rot. Bonds4

About [3-chloro-4-(2-hydroxyethyl)phenyl] trifluoromethanesulfonate

[3-chloro-4-(2-hydroxyethyl)phenyl] trifluoromethanesulfonate (PubChem CID 86013382) has the molecular formula C9H8ClF3O4S and a molecular weight of 304.67 g/mol. Its IUPAC name is [3-chloro-4-(2-hydroxyethyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-chloro-4-(2-hydroxyethyl)phenyl] trifluoromethanesulfonate
PubChem CID86013382
Molecular FormulaC9H8ClF3O4S
Molecular Weight304.67 g/mol
Exact Mass303.98
IUPAC Name[3-chloro-4-(2-hydroxyethyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(CCO)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C9H8ClF3O4S/c10-8-5-7(2-1-6(8)3-4-14)17-18(15,16)9(11,12)13/h1-2,5,14H,3-4H2
InChIKeyBDDHQHCJPBKYEO-UHFFFAOYSA-N
XLogP2.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.67
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(2-hydroxyethyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-chloro-4-(2-hydroxyethyl)phenyl] trifluoromethanesulfonate (CID 86013382) is [3-chloro-4-(2-hydroxyethyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-chloro-4-(2-hydroxyethyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-chloro-4-(2-hydroxyethyl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(CCO)c(Cl)c1)C(F)(F)F.
What is the InChIKey of [3-chloro-4-(2-hydroxyethyl)phenyl] trifluoromethanesulfonate?
The InChIKey is BDDHQHCJPBKYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3O4S/c10-8-5-7(2-1-6(8)3-4-14)17-18(15,16)9(11,12)13/h1-2,5,14H,3-4H2.
What are the key properties of [3-chloro-4-(2-hydroxyethyl)phenyl] trifluoromethanesulfonate?
[3-chloro-4-(2-hydroxyethyl)phenyl] trifluoromethanesulfonate has a molecular weight of 304.67 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(2-hydroxyethyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 86013382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).