(2-methoxyphenyl) 3-chloro-4-fluorobenzenesulfonate

C13H10ClFO4S — CID 26946757

IUPAC(2-methoxyphenyl) 3-chloro-4-fluorobenzenesulfonate
SMILESCOc1ccccc1OS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H10ClFO4S/c1-18-12-4-2-3-5-13(12)19-20(16,17)9-6-7-11(15)10(14)8-9/h2-8H,1H3
InChIKeyIIXCWZPVARIIEO-UHFFFAOYSA-N
MW316.74 g/mol
LogP3.26
Rot. Bonds4

About (2-methoxyphenyl) 3-chloro-4-fluorobenzenesulfonate

(2-methoxyphenyl) 3-chloro-4-fluorobenzenesulfonate (PubChem CID 26946757) has the molecular formula C13H10ClFO4S and a molecular weight of 316.74 g/mol. Its IUPAC name is (2-methoxyphenyl) 3-chloro-4-fluorobenzenesulfonate.

Molecular Properties

Compound Name(2-methoxyphenyl) 3-chloro-4-fluorobenzenesulfonate
PubChem CID26946757
Molecular FormulaC13H10ClFO4S
Molecular Weight316.74 g/mol
Exact Mass316.00
IUPAC Name(2-methoxyphenyl) 3-chloro-4-fluorobenzenesulfonate
SMILESCOc1ccccc1OS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H10ClFO4S/c1-18-12-4-2-3-5-13(12)19-20(16,17)9-6-7-11(15)10(14)8-9/h2-8H,1H3
InChIKeyIIXCWZPVARIIEO-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

(2,5-dichlorophenyl) 4-chloro-3-methoxybenzenesulfonate
CID 2192067
(2-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate
CID 39617899
(2-methoxyphenyl) 2-chlorobenzenesulfonate
CID 26946769
(2,4-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate
CID 2193492
(2-bromophenyl) 3,4-dimethoxybenzenesulfonate
CID 7574268
[5-[[[(2S)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 98421321
3-chloro-4-fluoro-N-(3-methoxyphenyl)benzenesulfonamide
CID 5089325
3-(3-chloro-4-fluorophenyl)sulfonyl-8-methoxychromen-2-one
CID 2135787
methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4,5-dimethoxybenzoate
CID 8603632
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-methoxybenzenesulfonamide
CID 119041012
3-chloro-4-(2-methoxyphenoxy)benzenesulfonamide
CID 61374264
(2-methoxy-4-methylphenyl) 3-chloro-4-cyanobenzenesulfonate
CID 60538361

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl) 3-chloro-4-fluorobenzenesulfonate?
The IUPAC name of (2-methoxyphenyl) 3-chloro-4-fluorobenzenesulfonate (CID 26946757) is (2-methoxyphenyl) 3-chloro-4-fluorobenzenesulfonate.
What is the SMILES notation for (2-methoxyphenyl) 3-chloro-4-fluorobenzenesulfonate?
The canonical SMILES for (2-methoxyphenyl) 3-chloro-4-fluorobenzenesulfonate is COc1ccccc1OS(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of (2-methoxyphenyl) 3-chloro-4-fluorobenzenesulfonate?
The InChIKey is IIXCWZPVARIIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFO4S/c1-18-12-4-2-3-5-13(12)19-20(16,17)9-6-7-11(15)10(14)8-9/h2-8H,1H3.
What are the key properties of (2-methoxyphenyl) 3-chloro-4-fluorobenzenesulfonate?
(2-methoxyphenyl) 3-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 (2-methoxyphenyl) 3-chloro-4-fluorobenzenesulfonate is sourced from PubChem (CID 26946757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).