(3,5-dichloro-2-pyridinyl) (3-fluorophenyl)methanesulfonate

C12H8Cl2FNO3S — CID 573189

IUPAC(3,5-dichloro-2-pyridinyl) (3-fluorophenyl)methanesulfonate
SMILESO=S(=O)(Cc1cccc(F)c1)Oc1ncc(Cl)cc1Cl
InChIInChI=1S/C12H8Cl2FNO3S/c13-9-5-11(14)12(16-6-9)19-20(17,18)7-8-2-1-3-10(15)4-8/h1-6H,7H2
InChIKeyMMSXSSGNPYPIBT-UHFFFAOYSA-N
MW336.17 g/mol
LogP3.44
Rot. Bonds4

About (3,5-dichloro-2-pyridinyl) (3-fluorophenyl)methanesulfonate

(3,5-dichloro-2-pyridinyl) (3-fluorophenyl)methanesulfonate (PubChem CID 573189) has the molecular formula C12H8Cl2FNO3S and a molecular weight of 336.17 g/mol. Its IUPAC name is (3,5-dichloro-2-pyridinyl) (3-fluorophenyl)methanesulfonate.

Molecular Properties

Compound Name(3,5-dichloro-2-pyridinyl) (3-fluorophenyl)methanesulfonate
PubChem CID573189
Molecular FormulaC12H8Cl2FNO3S
Molecular Weight336.17 g/mol
Exact Mass334.96
IUPAC Name(3,5-dichloro-2-pyridinyl) (3-fluorophenyl)methanesulfonate
SMILESO=S(=O)(Cc1cccc(F)c1)Oc1ncc(Cl)cc1Cl
InChIInChI=1S/C12H8Cl2FNO3S/c13-9-5-11(14)12(16-6-9)19-20(17,18)7-8-2-1-3-10(15)4-8/h1-6H,7H2
InChIKeyMMSXSSGNPYPIBT-UHFFFAOYSA-N
XLogP3.44
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-ethyl-N-[(3-fluorophenyl)methyl]-2-methoxypyridine-3-carboxamide
CID 171547530
N-(5-bromo-2-pyridinyl)-1-(3-fluorophenyl)methanesulfonamide
CID 71920939
5-chloro-2-(3-fluorophenoxy)pyridine-3-carboxamide
CID 141112034
(3,4-dichlorophenyl) (4-fluorophenyl)methanesulfonate
CID 32673387
2-[(3,5-dichloro-2-pyridinyl)oxy]-4-fluorobenzoic acid
CID 107016480
2-[3-[(3,5-dichloro-2-pyridinyl)oxy]phenyl]acetic acid
CID 61398001
1-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)methanesulfonamide
CID 84593439
5-chloro-N-ethyl-2-[(3-fluorophenyl)methyl]pyridine-3-carboxamide
CID 175249083
3-chloro-4-[(3-fluorophenyl)methoxy]benzenesulfonyl chloride
CID 43108388
N-[4-(2-chlorophenoxy)but-2-ynyl]-1-(3-fluorophenyl)methanesulfonamide
CID 90575062
2-[(3-fluorophenyl)methoxy]-3-methylpyrazine
CID 126954248
1,4-dichloro-2-[(3-fluorophenyl)methoxy]benzene
CID 71651487

Frequently Asked Questions

What is the IUPAC name of (3,5-dichloro-2-pyridinyl) (3-fluorophenyl)methanesulfonate?
The IUPAC name of (3,5-dichloro-2-pyridinyl) (3-fluorophenyl)methanesulfonate (CID 573189) is (3,5-dichloro-2-pyridinyl) (3-fluorophenyl)methanesulfonate.
What is the SMILES notation for (3,5-dichloro-2-pyridinyl) (3-fluorophenyl)methanesulfonate?
The canonical SMILES for (3,5-dichloro-2-pyridinyl) (3-fluorophenyl)methanesulfonate is O=S(=O)(Cc1cccc(F)c1)Oc1ncc(Cl)cc1Cl.
What is the InChIKey of (3,5-dichloro-2-pyridinyl) (3-fluorophenyl)methanesulfonate?
The InChIKey is MMSXSSGNPYPIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2FNO3S/c13-9-5-11(14)12(16-6-9)19-20(17,18)7-8-2-1-3-10(15)4-8/h1-6H,7H2.
What are the key properties of (3,5-dichloro-2-pyridinyl) (3-fluorophenyl)methanesulfonate?
(3,5-dichloro-2-pyridinyl) (3-fluorophenyl)methanesulfonate has a molecular weight of 336.17 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichloro-2-pyridinyl) (3-fluorophenyl)methanesulfonate is sourced from PubChem (CID 573189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).