(3,4-difluorophenyl) 3-chloro-4-(difluoromethoxy)benzenesulfonate

C13H7ClF4O4S — CID 55681662

IUPAC(3,4-difluorophenyl) 3-chloro-4-(difluoromethoxy)benzenesulfonate
SMILESO=S(=O)(Oc1ccc(F)c(F)c1)c1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C13H7ClF4O4S/c14-9-6-8(2-4-12(9)21-13(17)18)23(19,20)22-7-1-3-10(15)11(16)5-7/h1-6,13H
InChIKeyGVTIPEGFIDUMOQ-UHFFFAOYSA-N
MW370.71 g/mol
LogP3.99
Rot. Bonds5

About (3,4-difluorophenyl) 3-chloro-4-(difluoromethoxy)benzenesulfonate

(3,4-difluorophenyl) 3-chloro-4-(difluoromethoxy)benzenesulfonate (PubChem CID 55681662) has the molecular formula C13H7ClF4O4S and a molecular weight of 370.71 g/mol. Its IUPAC name is (3,4-difluorophenyl) 3-chloro-4-(difluoromethoxy)benzenesulfonate.

Molecular Properties

Compound Name(3,4-difluorophenyl) 3-chloro-4-(difluoromethoxy)benzenesulfonate
PubChem CID55681662
Molecular FormulaC13H7ClF4O4S
Molecular Weight370.71 g/mol
Exact Mass369.97
IUPAC Name(3,4-difluorophenyl) 3-chloro-4-(difluoromethoxy)benzenesulfonate
SMILESO=S(=O)(Oc1ccc(F)c(F)c1)c1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C13H7ClF4O4S/c14-9-6-8(2-4-12(9)21-13(17)18)23(19,20)22-7-1-3-10(15)11(16)5-7/h1-6,13H
InChIKeyGVTIPEGFIDUMOQ-UHFFFAOYSA-N
XLogP3.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.71
LogP ≤ 53.99
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

(3,4-difluorophenyl) 4-methylsulfonylbenzenesulfonate
CID 31534432
(3,4-difluorophenyl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate
CID 52746589
(3,4-difluorophenyl) 2-chlorobenzenesulfonate
CID 26943968
3-chloro-4-(difluoromethoxy)-N-(oxomethylidene)benzenesulfonamide
CID 114770620
N-(3-aminocyclobutyl)-3-chloro-4-(difluoromethoxy)benzenesulfonamide
CID 43597890
3-chloro-4-(difluoromethoxy)-N-[1-(2,5-dimethoxyphenyl)ethyl]benzenesulfonamide
CID 55681769
N-(3-aminopropyl)-3-chloro-4-(difluoromethoxy)-N-methylbenzenesulfonamide
CID 115319094
3-chloro-4-(difluoromethoxy)-N-[1-(4-fluorophenyl)ethyl]-N-methylbenzenesulfonamide
CID 55681643
(3R)-1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine
CID 115301754
3-chloro-4-(difluoromethoxy)-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62662823
(3,4-difluorophenyl) 3-acetylbenzenesulfonate
CID 26943963
3-chloro-4-(4-chloro-3-fluorophenoxy)benzenesulfonyl chloride
CID 82717120

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl) 3-chloro-4-(difluoromethoxy)benzenesulfonate?
The IUPAC name of (3,4-difluorophenyl) 3-chloro-4-(difluoromethoxy)benzenesulfonate (CID 55681662) is (3,4-difluorophenyl) 3-chloro-4-(difluoromethoxy)benzenesulfonate.
What is the SMILES notation for (3,4-difluorophenyl) 3-chloro-4-(difluoromethoxy)benzenesulfonate?
The canonical SMILES for (3,4-difluorophenyl) 3-chloro-4-(difluoromethoxy)benzenesulfonate is O=S(=O)(Oc1ccc(F)c(F)c1)c1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of (3,4-difluorophenyl) 3-chloro-4-(difluoromethoxy)benzenesulfonate?
The InChIKey is GVTIPEGFIDUMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF4O4S/c14-9-6-8(2-4-12(9)21-13(17)18)23(19,20)22-7-1-3-10(15)11(16)5-7/h1-6,13H.
What are the key properties of (3,4-difluorophenyl) 3-chloro-4-(difluoromethoxy)benzenesulfonate?
(3,4-difluorophenyl) 3-chloro-4-(difluoromethoxy)benzenesulfonate has a molecular weight of 370.71 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl) 3-chloro-4-(difluoromethoxy)benzenesulfonate is sourced from PubChem (CID 55681662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).