(3,4-difluorophenyl) 2-chlorobenzenesulfonate

C12H7ClF2O3S — CID 26943968

IUPAC(3,4-difluorophenyl) 2-chlorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc(F)c(F)c1)c1ccccc1Cl
InChIInChI=1S/C12H7ClF2O3S/c13-9-3-1-2-4-12(9)19(16,17)18-8-5-6-10(14)11(15)7-8/h1-7H
InChIKeyMDBAWLFSJRJUPF-UHFFFAOYSA-N
MW304.70 g/mol
LogP3.39
Rot. Bonds3

About (3,4-difluorophenyl) 2-chlorobenzenesulfonate

(3,4-difluorophenyl) 2-chlorobenzenesulfonate (PubChem CID 26943968) has the molecular formula C12H7ClF2O3S and a molecular weight of 304.70 g/mol. Its IUPAC name is (3,4-difluorophenyl) 2-chlorobenzenesulfonate.

Molecular Properties

Compound Name(3,4-difluorophenyl) 2-chlorobenzenesulfonate
PubChem CID26943968
Molecular FormulaC12H7ClF2O3S
Molecular Weight304.70 g/mol
Exact Mass303.98
IUPAC Name(3,4-difluorophenyl) 2-chlorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc(F)c(F)c1)c1ccccc1Cl
InChIInChI=1S/C12H7ClF2O3S/c13-9-3-1-2-4-12(9)19(16,17)18-8-5-6-10(14)11(15)7-8/h1-7H
InChIKeyMDBAWLFSJRJUPF-UHFFFAOYSA-N
XLogP3.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.70
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,4-difluorophenyl) 2-bromobenzenesulfonate
CID 26943973
5,6,7,8-tetrahydronaphthalen-2-yl 2-chlorobenzenesulfonate
CID 110504273
(3-propan-2-ylphenyl) 2-chlorobenzenesulfonate
CID 26946831
(3-aminophenyl) 2-fluorobenzenesulfonate
CID 139996801
(3,4-difluorophenyl) methanesulfonate
CID 42634857
(3,4-difluorophenyl) 3-chloro-4-(difluoromethoxy)benzenesulfonate
CID 55681662
(3,4-difluorophenyl) 4-methylsulfonylbenzenesulfonate
CID 31534432
naphthalen-2-yl 2,3-difluorobenzenesulfonate
CID 52857029
(3,4-diaminophenyl) 2,5-dichlorobenzenesulfonate
CID 21493519
(3-hydroxyphenyl) 2,3-dichlorobenzenesulfonate
CID 10870880
methyl 2-[4-(2-chlorophenyl)sulfonyloxyphenyl]acetate
CID 7937647
(2-methoxyphenyl) 2-chlorobenzenesulfonate
CID 26946769

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl) 2-chlorobenzenesulfonate?
The IUPAC name of (3,4-difluorophenyl) 2-chlorobenzenesulfonate (CID 26943968) is (3,4-difluorophenyl) 2-chlorobenzenesulfonate.
What is the SMILES notation for (3,4-difluorophenyl) 2-chlorobenzenesulfonate?
The canonical SMILES for (3,4-difluorophenyl) 2-chlorobenzenesulfonate is O=S(=O)(Oc1ccc(F)c(F)c1)c1ccccc1Cl.
What is the InChIKey of (3,4-difluorophenyl) 2-chlorobenzenesulfonate?
The InChIKey is MDBAWLFSJRJUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF2O3S/c13-9-3-1-2-4-12(9)19(16,17)18-8-5-6-10(14)11(15)7-8/h1-7H.
What are the key properties of (3,4-difluorophenyl) 2-chlorobenzenesulfonate?
(3,4-difluorophenyl) 2-chlorobenzenesulfonate has a molecular weight of 304.70 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl) 2-chlorobenzenesulfonate is sourced from PubChem (CID 26943968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).