[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-oxomethanesulfonamide

C16H15Br2NO5S — CID 87867722

IUPAC[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-oxomethanesulfonamide
SMILESCC(C)c1cc(Oc2c(Br)cc(C(=O)S(N)(=O)=O)cc2Br)ccc1O
InChIInChI=1S/C16H15Br2NO5S/c1-8(2)11-7-10(3-4-14(11)20)24-15-12(17)5-9(6-13(15)18)16(21)25(19,22)23/h3-8,20H,1-2H3,(H2,19,22,23)
InChIKeyLADQWSUMKWZDPO-UHFFFAOYSA-N
MW493.17 g/mol
LogP4.26
Rot. Bonds4

About [3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-oxomethanesulfonamide

[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-oxomethanesulfonamide (PubChem CID 87867722) has the molecular formula C16H15Br2NO5S and a molecular weight of 493.17 g/mol. Its IUPAC name is [3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-oxomethanesulfonamide.

Molecular Properties

Compound Name[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-oxomethanesulfonamide
PubChem CID87867722
Molecular FormulaC16H15Br2NO5S
Molecular Weight493.17 g/mol
Exact Mass490.90
IUPAC Name[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-oxomethanesulfonamide
SMILESCC(C)c1cc(Oc2c(Br)cc(C(=O)S(N)(=O)=O)cc2Br)ccc1O
InChIInChI=1S/C16H15Br2NO5S/c1-8(2)11-7-10(3-4-14(11)20)24-15-12(17)5-9(6-13(15)18)16(21)25(19,22)23/h3-8,20H,1-2H3,(H2,19,22,23)
InChIKeyLADQWSUMKWZDPO-UHFFFAOYSA-N
XLogP4.26
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.17
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-oxomethanesulfonamide?
The IUPAC name of [3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-oxomethanesulfonamide (CID 87867722) is [3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-oxomethanesulfonamide.
What is the SMILES notation for [3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-oxomethanesulfonamide?
The canonical SMILES for [3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-oxomethanesulfonamide is CC(C)c1cc(Oc2c(Br)cc(C(=O)S(N)(=O)=O)cc2Br)ccc1O.
What is the InChIKey of [3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-oxomethanesulfonamide?
The InChIKey is LADQWSUMKWZDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2NO5S/c1-8(2)11-7-10(3-4-14(11)20)24-15-12(17)5-9(6-13(15)18)16(21)25(19,22)23/h3-8,20H,1-2H3,(H2,19,22,23).
What are the key properties of [3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-oxomethanesulfonamide?
[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-oxomethanesulfonamide has a molecular weight of 493.17 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-oxomethanesulfonamide is sourced from PubChem (CID 87867722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).