[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcarbamic acid

C13H5ClF5NO4S — CID 170318838

IUPAC[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcarbamic acid
SMILESO=C(O)NS(=O)(=O)c1cc(-c2c(F)cc(F)c(F)c2F)c(F)cc1Cl
InChIInChI=1S/C13H5ClF5NO4S/c14-5-2-6(15)4(1-9(5)25(23,24)20-13(21)22)10-7(16)3-8(17)11(18)12(10)19/h1-3,20H,(H,21,22)
InChIKeyRFACSJGKIVQDDB-UHFFFAOYSA-N
MW401.70 g/mol
LogP3.66
Rot. Bonds3

About [2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcarbamic acid

[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcarbamic acid (PubChem CID 170318838) has the molecular formula C13H5ClF5NO4S and a molecular weight of 401.70 g/mol. Its IUPAC name is [2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcarbamic acid.

Molecular Properties

Compound Name[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcarbamic acid
PubChem CID170318838
Molecular FormulaC13H5ClF5NO4S
Molecular Weight401.70 g/mol
Exact Mass400.95
IUPAC Name[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcarbamic acid
SMILESO=C(O)NS(=O)(=O)c1cc(-c2c(F)cc(F)c(F)c2F)c(F)cc1Cl
InChIInChI=1S/C13H5ClF5NO4S/c14-5-2-6(15)4(1-9(5)25(23,24)20-13(21)22)10-7(16)3-8(17)11(18)12(10)19/h1-3,20H,(H,21,22)
InChIKeyRFACSJGKIVQDDB-UHFFFAOYSA-N
XLogP3.66
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.70
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-Chloro-4-fluoro-5-(2,3,4,5-tetrafluorophenyl)benzenesulfonamide
CID 169794643
N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonylpropanamide
CID 170318813
3-[2-Chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-1,1-dimethylurea
CID 170318814
N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-2-hydroxyacetamide
CID 170318816
N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-2-methylpropanamide
CID 170318818
N-[2-chloro-4-fluoro-5-(2,3,4,5-tetrafluorophenyl)phenyl]sulfonylpropanamide
CID 170318820
N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonylacetamide
CID 170318821
2-Chloro-4-fluoro-5-(2,4,6-trifluorophenyl)benzenesulfonamide
CID 170318827
2-chloro-4-fluoro-N-methylsulfonyl-5-(2,3,4,6-tetrafluorophenyl)benzenesulfonamide
CID 170318830
N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylbutanamide
CID 170318831
4-[[2-Chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylamino]-4-oxobutanoic acid
CID 170318833
N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylacetamide
CID 170318843

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcarbamic acid?
The IUPAC name of [2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcarbamic acid (CID 170318838) is [2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcarbamic acid.
What is the SMILES notation for [2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcarbamic acid?
The canonical SMILES for [2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcarbamic acid is O=C(O)NS(=O)(=O)c1cc(-c2c(F)cc(F)c(F)c2F)c(F)cc1Cl.
What is the InChIKey of [2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcarbamic acid?
The InChIKey is RFACSJGKIVQDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5ClF5NO4S/c14-5-2-6(15)4(1-9(5)25(23,24)20-13(21)22)10-7(16)3-8(17)11(18)12(10)19/h1-3,20H,(H,21,22).
What are the key properties of [2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcarbamic acid?
[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcarbamic acid has a molecular weight of 401.70 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcarbamic acid is sourced from PubChem (CID 170318838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).