[4-hydroxy-3-(methanesulfonamido)phenyl] acetate

C9H11NO5S — CID 68581927

IUPAC[4-hydroxy-3-(methanesulfonamido)phenyl] acetate
SMILESCC(=O)Oc1ccc(O)c(NS(C)(=O)=O)c1
InChIInChI=1S/C9H11NO5S/c1-6(11)15-7-3-4-9(12)8(5-7)10-16(2,13)14/h3-5,10,12H,1-2H3
InChIKeyRBRMRZXSVBGBBR-UHFFFAOYSA-N
MW245.26 g/mol
LogP0.69
Rot. Bonds3

About [4-hydroxy-3-(methanesulfonamido)phenyl] acetate

[4-hydroxy-3-(methanesulfonamido)phenyl] acetate (PubChem CID 68581927) has the molecular formula C9H11NO5S and a molecular weight of 245.26 g/mol. Its IUPAC name is [4-hydroxy-3-(methanesulfonamido)phenyl] acetate.

Molecular Properties

Compound Name[4-hydroxy-3-(methanesulfonamido)phenyl] acetate
PubChem CID68581927
Molecular FormulaC9H11NO5S
Molecular Weight245.26 g/mol
Exact Mass245.04
IUPAC Name[4-hydroxy-3-(methanesulfonamido)phenyl] acetate
SMILESCC(=O)Oc1ccc(O)c(NS(C)(=O)=O)c1
InChIInChI=1S/C9H11NO5S/c1-6(11)15-7-3-4-9(12)8(5-7)10-16(2,13)14/h3-5,10,12H,1-2H3
InChIKeyRBRMRZXSVBGBBR-UHFFFAOYSA-N
XLogP0.69
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-3-(methanesulfonamido)phenyl] acetate?
The IUPAC name of [4-hydroxy-3-(methanesulfonamido)phenyl] acetate (CID 68581927) is [4-hydroxy-3-(methanesulfonamido)phenyl] acetate.
What is the SMILES notation for [4-hydroxy-3-(methanesulfonamido)phenyl] acetate?
The canonical SMILES for [4-hydroxy-3-(methanesulfonamido)phenyl] acetate is CC(=O)Oc1ccc(O)c(NS(C)(=O)=O)c1.
What is the InChIKey of [4-hydroxy-3-(methanesulfonamido)phenyl] acetate?
The InChIKey is RBRMRZXSVBGBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5S/c1-6(11)15-7-3-4-9(12)8(5-7)10-16(2,13)14/h3-5,10,12H,1-2H3.
What are the key properties of [4-hydroxy-3-(methanesulfonamido)phenyl] acetate?
[4-hydroxy-3-(methanesulfonamido)phenyl] acetate has a molecular weight of 245.26 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3-(methanesulfonamido)phenyl] acetate is sourced from PubChem (CID 68581927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).