(2-fluorophenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate

C14H12F2O5S — CID 35289930

IUPAC(2-fluorophenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate
SMILESCOc1cc(F)c(S(=O)(=O)Oc2ccccc2F)cc1OC
InChIInChI=1S/C14H12F2O5S/c1-19-12-7-10(16)14(8-13(12)20-2)22(17,18)21-11-6-4-3-5-9(11)15/h3-8H,1-2H3
InChIKeyCBPHDQUSYFUFND-UHFFFAOYSA-N
MW330.31 g/mol
LogP2.75
Rot. Bonds5

About (2-fluorophenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate

(2-fluorophenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate (PubChem CID 35289930) has the molecular formula C14H12F2O5S and a molecular weight of 330.31 g/mol. Its IUPAC name is (2-fluorophenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate.

Molecular Properties

Compound Name(2-fluorophenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate
PubChem CID35289930
Molecular FormulaC14H12F2O5S
Molecular Weight330.31 g/mol
Exact Mass330.04
IUPAC Name(2-fluorophenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate
SMILESCOc1cc(F)c(S(=O)(=O)Oc2ccccc2F)cc1OC
InChIInChI=1S/C14H12F2O5S/c1-19-12-7-10(16)14(8-13(12)20-2)22(17,18)21-11-6-4-3-5-9(11)15/h3-8H,1-2H3
InChIKeyCBPHDQUSYFUFND-UHFFFAOYSA-N
XLogP2.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate
CID 39617899
carbon dioxide;1-fluoro-2-methoxybenzene
CID 159972007
magnesium;1-fluoro-2-methoxybenzene;hydride
CID 174440812
(4-oxo-3-phenylchromen-7-yl) 2-fluoro-4,5-dimethoxybenzenesulfonate
CID 55598116
(2-bromophenyl) 5-methoxy-2,4-dimethylbenzenesulfonate
CID 7574262
(2-methoxyphenyl) 3-chloro-4-fluorobenzenesulfonate
CID 26946757
(2-methoxyphenyl) 2-chlorobenzenesulfonate
CID 26946769
(2-methoxyphenyl) 2-bromobenzenesulfonate
CID 26946778
bis(2-fluorophenyl) methanedisulfonate
CID 90195170
(2-methoxy-4-methylphenyl) 2,3,4-trifluorobenzenesulfonate
CID 30327256
(2,3-dimethylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate
CID 46823320
(2-bromophenyl) 2-methoxy-4,5-dimethylbenzenesulfonate
CID 7574263

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate?
The IUPAC name of (2-fluorophenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate (CID 35289930) is (2-fluorophenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate.
What is the SMILES notation for (2-fluorophenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate?
The canonical SMILES for (2-fluorophenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate is COc1cc(F)c(S(=O)(=O)Oc2ccccc2F)cc1OC.
What is the InChIKey of (2-fluorophenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate?
The InChIKey is CBPHDQUSYFUFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2O5S/c1-19-12-7-10(16)14(8-13(12)20-2)22(17,18)21-11-6-4-3-5-9(11)15/h3-8H,1-2H3.
What are the key properties of (2-fluorophenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate?
(2-fluorophenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate has a molecular weight of 330.31 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate is sourced from PubChem (CID 35289930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).