[2-chloro-3-(trifluoromethoxy)-4-pyridinyl]methyl methanesulfonate

C8H7ClF3NO4S — CID 122455942

IUPAC[2-chloro-3-(trifluoromethoxy)-4-pyridinyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccnc(Cl)c1OC(F)(F)F
InChIInChI=1S/C8H7ClF3NO4S/c1-18(14,15)16-4-5-2-3-13-7(9)6(5)17-8(10,11)12/h2-3H,4H2,1H3
InChIKeyRBOPWVIHHYRZLO-UHFFFAOYSA-N
MW305.66 g/mol
LogP2.11
Rot. Bonds4

About [2-chloro-3-(trifluoromethoxy)-4-pyridinyl]methyl methanesulfonate

[2-chloro-3-(trifluoromethoxy)-4-pyridinyl]methyl methanesulfonate (PubChem CID 122455942) has the molecular formula C8H7ClF3NO4S and a molecular weight of 305.66 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethoxy)-4-pyridinyl]methyl methanesulfonate.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethoxy)-4-pyridinyl]methyl methanesulfonate
PubChem CID122455942
Molecular FormulaC8H7ClF3NO4S
Molecular Weight305.66 g/mol
Exact Mass304.97
IUPAC Name[2-chloro-3-(trifluoromethoxy)-4-pyridinyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccnc(Cl)c1OC(F)(F)F
InChIInChI=1S/C8H7ClF3NO4S/c1-18(14,15)16-4-5-2-3-13-7(9)6(5)17-8(10,11)12/h2-3H,4H2,1H3
InChIKeyRBOPWVIHHYRZLO-UHFFFAOYSA-N
XLogP2.11
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.66
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-4-methyl-3-pyridinyl)methyl methanesulfonate
CID 130153565
[4-(trifluoromethoxy)phenyl]methyl methanesulfonate
CID 21265728
(4-chloro-2-fluoro-3-pyridinyl)methyl methanesulfonate
CID 162683326
(2-chloro-5-iodo-3-pyridinyl)methyl methanesulfonate
CID 130856117
(2-chloro-5-fluorophenyl)methyl methanesulfonate
CID 139022578
2-methyl-3-(trifluoromethoxy)pyridine-4-carbaldehyde
CID 130093349
(2,5-dichloro-4-pyridinyl)methyl methanesulfonate
CID 134191892
(2-chloroquinolin-3-yl)methyl methanesulfonate
CID 22388059
2-fluoro-4-(fluoromethyl)-3-(trifluoromethoxy)pyridine
CID 130092162
4-chloro-2-(chloromethyl)-3-(trifluoromethoxy)pyridine
CID 130089786
4-(bromomethyl)-2-fluoro-3-(trifluoromethoxy)pyridine
CID 130092123
4-chloro-2-(trifluoromethoxy)pyridine-3-sulfonyl chloride
CID 118817072

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethoxy)-4-pyridinyl]methyl methanesulfonate?
The IUPAC name of [2-chloro-3-(trifluoromethoxy)-4-pyridinyl]methyl methanesulfonate (CID 122455942) is [2-chloro-3-(trifluoromethoxy)-4-pyridinyl]methyl methanesulfonate.
What is the SMILES notation for [2-chloro-3-(trifluoromethoxy)-4-pyridinyl]methyl methanesulfonate?
The canonical SMILES for [2-chloro-3-(trifluoromethoxy)-4-pyridinyl]methyl methanesulfonate is CS(=O)(=O)OCc1ccnc(Cl)c1OC(F)(F)F.
What is the InChIKey of [2-chloro-3-(trifluoromethoxy)-4-pyridinyl]methyl methanesulfonate?
The InChIKey is RBOPWVIHHYRZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3NO4S/c1-18(14,15)16-4-5-2-3-13-7(9)6(5)17-8(10,11)12/h2-3H,4H2,1H3.
What are the key properties of [2-chloro-3-(trifluoromethoxy)-4-pyridinyl]methyl methanesulfonate?
[2-chloro-3-(trifluoromethoxy)-4-pyridinyl]methyl methanesulfonate has a molecular weight of 305.66 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethoxy)-4-pyridinyl]methyl methanesulfonate is sourced from PubChem (CID 122455942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).