4-(difluoromethoxy)benzenesulfonate

C7H5F2O4S- — CID 150290603

IUPAC4-(difluoromethoxy)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(OC(F)F)cc1
InChIInChI=1S/C7H6F2O4S/c8-7(9)13-5-1-3-6(4-2-5)14(10,11)12/h1-4,7H,(H,10,11,12)/p-1
InChIKeyGHMVOAGWMSBBPV-UHFFFAOYSA-M
MW223.18 g/mol
LogP1.19
Rot. Bonds3

About 4-(difluoromethoxy)benzenesulfonate

4-(difluoromethoxy)benzenesulfonate (PubChem CID 150290603) has the molecular formula C7H5F2O4S- and a molecular weight of 223.18 g/mol. Its IUPAC name is 4-(difluoromethoxy)benzenesulfonate.

Molecular Properties

Compound Name4-(difluoromethoxy)benzenesulfonate
PubChem CID150290603
Molecular FormulaC7H5F2O4S-
Molecular Weight223.18 g/mol
Exact Mass222.99
IUPAC Name4-(difluoromethoxy)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(OC(F)F)cc1
InChIInChI=1S/C7H6F2O4S/c8-7(9)13-5-1-3-6(4-2-5)14(10,11)12/h1-4,7H,(H,10,11,12)/p-1
InChIKeyGHMVOAGWMSBBPV-UHFFFAOYSA-M
XLogP1.19
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(difluoromethoxy)-4-ethylsulfonylbenzene
CID 71207645
carbanide;[4-(difluoromethoxy)phenyl]sulfonyl-methylazanide;yttrium
CID 58436419
N-(1,3-diaminopropan-2-yl)-4-(difluoromethoxy)benzenesulfonamide
CID 167775833
4-(difluoromethoxy)aniline
CID 737363
N-[4-(difluoromethoxy)phenyl]-3,4-difluorobenzenesulfonamide
CID 8504738
4-(difluoromethoxy)benzaldehyde
CID 2736986
4-[[4-(difluoromethoxy)phenyl]sulfamoyl]benzamide
CID 46644155
4-bromo-N-[[4-(difluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 29350986
1-[4-(difluoromethoxy)phenyl]-2-methylsulfonylethanol
CID 166194503
gallium tris(4-fluorobenzenesulfonate)
CID 22604842
O-[4-(difluoromethylsulfonyl)phenyl]hydroxylamine
CID 79421360
disodium;4-[10-(4-sulfonatophenoxy)decoxy]benzenesulfonate
CID 160574785

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)benzenesulfonate?
The IUPAC name of 4-(difluoromethoxy)benzenesulfonate (CID 150290603) is 4-(difluoromethoxy)benzenesulfonate.
What is the SMILES notation for 4-(difluoromethoxy)benzenesulfonate?
The canonical SMILES for 4-(difluoromethoxy)benzenesulfonate is O=S(=O)([O-])c1ccc(OC(F)F)cc1.
What is the InChIKey of 4-(difluoromethoxy)benzenesulfonate?
The InChIKey is GHMVOAGWMSBBPV-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6F2O4S/c8-7(9)13-5-1-3-6(4-2-5)14(10,11)12/h1-4,7H,(H,10,11,12)/p-1.
What are the key properties of 4-(difluoromethoxy)benzenesulfonate?
4-(difluoromethoxy)benzenesulfonate has a molecular weight of 223.18 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)benzenesulfonate is sourced from PubChem (CID 150290603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).