4-[2-[4-(difluoromethylsulfonyl)anilino]ethyl]benzene-1,2-diol

C15H15F2NO4S — CID 133428936

IUPAC4-[2-[4-(difluoromethylsulfonyl)anilino]ethyl]benzene-1,2-diol
SMILESO=S(=O)(c1ccc(NCCc2ccc(O)c(O)c2)cc1)C(F)F
InChIInChI=1S/C15H15F2NO4S/c16-15(17)23(21,22)12-4-2-11(3-5-12)18-8-7-10-1-6-13(19)14(20)9-10/h1-6,9,15,18-20H,7-8H2
InChIKeyKFIITPYJUXCULY-UHFFFAOYSA-N
MW343.35 g/mol
LogP2.75
Rot. Bonds6

About 4-[2-[4-(difluoromethylsulfonyl)anilino]ethyl]benzene-1,2-diol

4-[2-[4-(difluoromethylsulfonyl)anilino]ethyl]benzene-1,2-diol (PubChem CID 133428936) has the molecular formula C15H15F2NO4S and a molecular weight of 343.35 g/mol. Its IUPAC name is 4-[2-[4-(difluoromethylsulfonyl)anilino]ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-[4-(difluoromethylsulfonyl)anilino]ethyl]benzene-1,2-diol
PubChem CID133428936
Molecular FormulaC15H15F2NO4S
Molecular Weight343.35 g/mol
Exact Mass343.07
IUPAC Name4-[2-[4-(difluoromethylsulfonyl)anilino]ethyl]benzene-1,2-diol
SMILESO=S(=O)(c1ccc(NCCc2ccc(O)c(O)c2)cc1)C(F)F
InChIInChI=1S/C15H15F2NO4S/c16-15(17)23(21,22)12-4-2-11(3-5-12)18-8-7-10-1-6-13(19)14(20)9-10/h1-6,9,15,18-20H,7-8H2
InChIKeyKFIITPYJUXCULY-UHFFFAOYSA-N
XLogP2.75
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(difluoromethylsulfonyl)anilino]ethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-[4-(difluoromethylsulfonyl)anilino]ethyl]benzene-1,2-diol (CID 133428936) is 4-[2-[4-(difluoromethylsulfonyl)anilino]ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-[4-(difluoromethylsulfonyl)anilino]ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-[4-(difluoromethylsulfonyl)anilino]ethyl]benzene-1,2-diol is O=S(=O)(c1ccc(NCCc2ccc(O)c(O)c2)cc1)C(F)F.
What is the InChIKey of 4-[2-[4-(difluoromethylsulfonyl)anilino]ethyl]benzene-1,2-diol?
The InChIKey is KFIITPYJUXCULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO4S/c16-15(17)23(21,22)12-4-2-11(3-5-12)18-8-7-10-1-6-13(19)14(20)9-10/h1-6,9,15,18-20H,7-8H2.
What are the key properties of 4-[2-[4-(difluoromethylsulfonyl)anilino]ethyl]benzene-1,2-diol?
4-[2-[4-(difluoromethylsulfonyl)anilino]ethyl]benzene-1,2-diol has a molecular weight of 343.35 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(difluoromethylsulfonyl)anilino]ethyl]benzene-1,2-diol is sourced from PubChem (CID 133428936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).