(2,3,4,5,6-pentafluorophenyl) 3-(2-chlorophenyl)-2-methyl-1,2-oxazolidine-4-sulfonate

C16H11ClF5NO4S — CID 42851119

IUPAC(2,3,4,5,6-pentafluorophenyl) 3-(2-chlorophenyl)-2-methyl-1,2-oxazolidine-4-sulfonate
SMILESCN1OCC(S(=O)(=O)Oc2c(F)c(F)c(F)c(F)c2F)C1c1ccccc1Cl
InChIInChI=1S/C16H11ClF5NO4S/c1-23-15(7-4-2-3-5-8(7)17)9(6-26-23)28(24,25)27-16-13(21)11(19)10(18)12(20)14(16)22/h2-5,9,15H,6H2,1H3
InChIKeyNCLHJAAAKACVDR-UHFFFAOYSA-N
MW443.78 g/mol
LogP3.73
Rot. Bonds4

About (2,3,4,5,6-pentafluorophenyl) 3-(2-chlorophenyl)-2-methyl-1,2-oxazolidine-4-sulfonate

(2,3,4,5,6-pentafluorophenyl) 3-(2-chlorophenyl)-2-methyl-1,2-oxazolidine-4-sulfonate (PubChem CID 42851119) has the molecular formula C16H11ClF5NO4S and a molecular weight of 443.78 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-(2-chlorophenyl)-2-methyl-1,2-oxazolidine-4-sulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 3-(2-chlorophenyl)-2-methyl-1,2-oxazolidine-4-sulfonate
PubChem CID42851119
Molecular FormulaC16H11ClF5NO4S
Molecular Weight443.78 g/mol
Exact Mass443.00
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3-(2-chlorophenyl)-2-methyl-1,2-oxazolidine-4-sulfonate
SMILESCN1OCC(S(=O)(=O)Oc2c(F)c(F)c(F)c(F)c2F)C1c1ccccc1Cl
InChIInChI=1S/C16H11ClF5NO4S/c1-23-15(7-4-2-3-5-8(7)17)9(6-26-23)28(24,25)27-16-13(21)11(19)10(18)12(20)14(16)22/h2-5,9,15H,6H2,1H3
InChIKeyNCLHJAAAKACVDR-UHFFFAOYSA-N
XLogP3.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.78
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-3-(2-fluorophenyl)-2-methyl-4-piperidin-1-ylsulfonyl-1,2-oxazolidine
CID 129422834
(3S,4R)-3-(2,3-dichlorophenyl)-N-ethyl-2-methyl-1,2-oxazolidine-4-sulfonamide
CID 129429017
3-(2-chlorophenyl)-1-methylazetidine
CID 167307075
(2,3,4,5,6-pentafluorophenyl) 2-chlorobenzoate
CID 71348420
(3S,4R)-3-(2-chlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 94071375
(2S)-2-(2-chlorophenyl)oxirane
CID 12561900
4-(2-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 82621815
(3S,5R)-5-(2-chlorophenyl)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidine
CID 72946058
4-(2-chlorophenyl)oxolan-2-one
CID 12862869
(2S)-2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 71663240
4-[(2R,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxetan-2-yl]-2-methyl-1,2,4-triazole-3-thione
CID 175157102
5-(2-chlorophenyl)-2,4,4-trimethyl-1,2-oxazolidin-3-one
CID 23176760

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-(2-chlorophenyl)-2-methyl-1,2-oxazolidine-4-sulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-(2-chlorophenyl)-2-methyl-1,2-oxazolidine-4-sulfonate (CID 42851119) is (2,3,4,5,6-pentafluorophenyl) 3-(2-chlorophenyl)-2-methyl-1,2-oxazolidine-4-sulfonate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-(2-chlorophenyl)-2-methyl-1,2-oxazolidine-4-sulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-(2-chlorophenyl)-2-methyl-1,2-oxazolidine-4-sulfonate is CN1OCC(S(=O)(=O)Oc2c(F)c(F)c(F)c(F)c2F)C1c1ccccc1Cl.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-(2-chlorophenyl)-2-methyl-1,2-oxazolidine-4-sulfonate?
The InChIKey is NCLHJAAAKACVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF5NO4S/c1-23-15(7-4-2-3-5-8(7)17)9(6-26-23)28(24,25)27-16-13(21)11(19)10(18)12(20)14(16)22/h2-5,9,15H,6H2,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-(2-chlorophenyl)-2-methyl-1,2-oxazolidine-4-sulfonate?
(2,3,4,5,6-pentafluorophenyl) 3-(2-chlorophenyl)-2-methyl-1,2-oxazolidine-4-sulfonate has a molecular weight of 443.78 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 3-(2-chlorophenyl)-2-methyl-1,2-oxazolidine-4-sulfonate is sourced from PubChem (CID 42851119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).