(4-methoxyphenyl) 2-chloro-4-fluorobenzenesulfonate

C13H10ClFO4S — CID 47154507

IUPAC(4-methoxyphenyl) 2-chloro-4-fluorobenzenesulfonate
SMILESCOc1ccc(OS(=O)(=O)c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C13H10ClFO4S/c1-18-10-3-5-11(6-4-10)19-20(16,17)13-7-2-9(15)8-12(13)14/h2-8H,1H3
InChIKeyAXWPBWNTZXGVQV-UHFFFAOYSA-N
MW316.74 g/mol
LogP3.26
Rot. Bonds4

About (4-methoxyphenyl) 2-chloro-4-fluorobenzenesulfonate

(4-methoxyphenyl) 2-chloro-4-fluorobenzenesulfonate (PubChem CID 47154507) has the molecular formula C13H10ClFO4S and a molecular weight of 316.74 g/mol. Its IUPAC name is (4-methoxyphenyl) 2-chloro-4-fluorobenzenesulfonate.

Molecular Properties

Compound Name(4-methoxyphenyl) 2-chloro-4-fluorobenzenesulfonate
PubChem CID47154507
Molecular FormulaC13H10ClFO4S
Molecular Weight316.74 g/mol
Exact Mass316.00
IUPAC Name(4-methoxyphenyl) 2-chloro-4-fluorobenzenesulfonate
SMILESCOc1ccc(OS(=O)(=O)c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C13H10ClFO4S/c1-18-10-3-5-11(6-4-10)19-20(16,17)13-7-2-9(15)8-12(13)14/h2-8H,1H3
InChIKeyAXWPBWNTZXGVQV-UHFFFAOYSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 53.26
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

methyl 2-chloro-4-fluorobenzenesulfonate
CID 89056291
(4-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate
CID 30325304
(2-phenylphenyl) 2-chloro-4-fluorobenzenesulfonate
CID 39977505
(2S)-2-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 97308806
(4-chlorophenyl) 2,5-dimethoxybenzenesulfonate
CID 26946259
2-chloro-4-fluoro-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide
CID 82724404
N-[(2-chloro-4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 3829600
(4-methoxyphenyl) 3-amino-4-chlorobenzenesulfonate
CID 54523118
(4-methoxyphenyl) 2,5-diethoxybenzenesulfonate
CID 2282376
2-chloro-4-fluoro-1-[(4-methoxyphenoxy)methyl]benzene
CID 112788881
(2-oxochromen-7-yl) 2-chloro-4-methylbenzenesulfonate
CID 32674193
(2-chlorophenyl) 2,5-dimethoxybenzenesulfonate
CID 172894052

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 2-chloro-4-fluorobenzenesulfonate?
The IUPAC name of (4-methoxyphenyl) 2-chloro-4-fluorobenzenesulfonate (CID 47154507) is (4-methoxyphenyl) 2-chloro-4-fluorobenzenesulfonate.
What is the SMILES notation for (4-methoxyphenyl) 2-chloro-4-fluorobenzenesulfonate?
The canonical SMILES for (4-methoxyphenyl) 2-chloro-4-fluorobenzenesulfonate is COc1ccc(OS(=O)(=O)c2ccc(F)cc2Cl)cc1.
What is the InChIKey of (4-methoxyphenyl) 2-chloro-4-fluorobenzenesulfonate?
The InChIKey is AXWPBWNTZXGVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFO4S/c1-18-10-3-5-11(6-4-10)19-20(16,17)13-7-2-9(15)8-12(13)14/h2-8H,1H3.
What are the key properties of (4-methoxyphenyl) 2-chloro-4-fluorobenzenesulfonate?
(4-methoxyphenyl) 2-chloro-4-fluorobenzenesulfonate has a molecular weight of 316.74 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 2-chloro-4-fluorobenzenesulfonate is sourced from PubChem (CID 47154507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).