[2-(trifluoromethyl)phenyl] 3-sulfamoylbenzenesulfonate

C13H10F3NO5S2 — CID 31110062

IUPAC[2-(trifluoromethyl)phenyl] 3-sulfamoylbenzenesulfonate
SMILESNS(=O)(=O)c1cccc(S(=O)(=O)Oc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C13H10F3NO5S2/c14-13(15,16)11-6-1-2-7-12(11)22-24(20,21)10-5-3-4-9(8-10)23(17,18)19/h1-8H,(H2,17,18,19)
InChIKeyUAWIYXGRJRAJID-UHFFFAOYSA-N
MW381.35 g/mol
LogP2.12
Rot. Bonds4

About [2-(trifluoromethyl)phenyl] 3-sulfamoylbenzenesulfonate

[2-(trifluoromethyl)phenyl] 3-sulfamoylbenzenesulfonate (PubChem CID 31110062) has the molecular formula C13H10F3NO5S2 and a molecular weight of 381.35 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl] 3-sulfamoylbenzenesulfonate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl] 3-sulfamoylbenzenesulfonate
PubChem CID31110062
Molecular FormulaC13H10F3NO5S2
Molecular Weight381.35 g/mol
Exact Mass381.00
IUPAC Name[2-(trifluoromethyl)phenyl] 3-sulfamoylbenzenesulfonate
SMILESNS(=O)(=O)c1cccc(S(=O)(=O)Oc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C13H10F3NO5S2/c14-13(15,16)11-6-1-2-7-12(11)22-24(20,21)10-5-3-4-9(8-10)23(17,18)19/h1-8H,(H2,17,18,19)
InChIKeyUAWIYXGRJRAJID-UHFFFAOYSA-N
XLogP2.12
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-ethoxyphenyl) 3-sulfamoylbenzenesulfonate
CID 31066432
benzene-1,3-disulfonamide
CID 3090044
(2-fluorophenyl) 3-(trifluoromethoxy)benzenesulfonate
CID 52561288
(2-tert-butylphenyl) benzenesulfonate
CID 87462365
[2-(trifluoromethyl)phenyl] 2-chloro-5-methylsulfonylbenzenesulfonate
CID 35320348
CID 70262336
CID 70262336
(4-ethoxyphenyl) 3-sulfamoylbenzenesulfonate
CID 31066756
[2-(trifluoromethyl)phenyl] 2-methyl-3-nitrobenzenesulfonate
CID 35320360
4-(trifluoromethyl)benzene-1,3-disulfonamide
CID 154218249
(2-methylphenyl) 4-sulfamoylbenzenesulfonate
CID 26526951
4-[2-[3-methoxy-4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide
CID 23451260
2-(3-fluoro-2-methylphenoxy)-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)benzamide
CID 90466610

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl] 3-sulfamoylbenzenesulfonate?
The IUPAC name of [2-(trifluoromethyl)phenyl] 3-sulfamoylbenzenesulfonate (CID 31110062) is [2-(trifluoromethyl)phenyl] 3-sulfamoylbenzenesulfonate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl] 3-sulfamoylbenzenesulfonate?
The canonical SMILES for [2-(trifluoromethyl)phenyl] 3-sulfamoylbenzenesulfonate is NS(=O)(=O)c1cccc(S(=O)(=O)Oc2ccccc2C(F)(F)F)c1.
What is the InChIKey of [2-(trifluoromethyl)phenyl] 3-sulfamoylbenzenesulfonate?
The InChIKey is UAWIYXGRJRAJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO5S2/c14-13(15,16)11-6-1-2-7-12(11)22-24(20,21)10-5-3-4-9(8-10)23(17,18)19/h1-8H,(H2,17,18,19).
What are the key properties of [2-(trifluoromethyl)phenyl] 3-sulfamoylbenzenesulfonate?
[2-(trifluoromethyl)phenyl] 3-sulfamoylbenzenesulfonate has a molecular weight of 381.35 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl] 3-sulfamoylbenzenesulfonate is sourced from PubChem (CID 31110062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).