4-bromo-3-propylsulfonylphenol;methylcarbamic acid

C11H16BrNO5S — CID 71443859

IUPAC4-bromo-3-propylsulfonylphenol;methylcarbamic acid
SMILESCCCS(=O)(=O)c1cc(O)ccc1Br.CNC(=O)O
InChIInChI=1S/C9H11BrO3S.C2H5NO2/c1-2-5-14(12,13)9-6-7(11)3-4-8(9)10;1-3-2(4)5/h3-4,6,11H,2,5H2,1H3;3H,1H3,(H,4,5)
InChIKeyPLBYBPVAJTWGGL-UHFFFAOYSA-N
MW354.22 g/mol
LogP2.22
Rot. Bonds3

About 4-bromo-3-propylsulfonylphenol;methylcarbamic acid

4-bromo-3-propylsulfonylphenol;methylcarbamic acid (PubChem CID 71443859) has the molecular formula C11H16BrNO5S and a molecular weight of 354.22 g/mol. Its IUPAC name is 4-bromo-3-propylsulfonylphenol;methylcarbamic acid.

Molecular Properties

Compound Name4-bromo-3-propylsulfonylphenol;methylcarbamic acid
PubChem CID71443859
Molecular FormulaC11H16BrNO5S
Molecular Weight354.22 g/mol
Exact Mass352.99
IUPAC Name4-bromo-3-propylsulfonylphenol;methylcarbamic acid
SMILESCCCS(=O)(=O)c1cc(O)ccc1Br.CNC(=O)O
InChIInChI=1S/C9H11BrO3S.C2H5NO2/c1-2-5-14(12,13)9-6-7(11)3-4-8(9)10;1-3-2(4)5/h3-4,6,11H,2,5H2,1H3;3H,1H3,(H,4,5)
InChIKeyPLBYBPVAJTWGGL-UHFFFAOYSA-N
XLogP2.22
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-propylsulfonylphenol;methylcarbamic acid?
The IUPAC name of 4-bromo-3-propylsulfonylphenol;methylcarbamic acid (CID 71443859) is 4-bromo-3-propylsulfonylphenol;methylcarbamic acid.
What is the SMILES notation for 4-bromo-3-propylsulfonylphenol;methylcarbamic acid?
The canonical SMILES for 4-bromo-3-propylsulfonylphenol;methylcarbamic acid is CCCS(=O)(=O)c1cc(O)ccc1Br.CNC(=O)O.
What is the InChIKey of 4-bromo-3-propylsulfonylphenol;methylcarbamic acid?
The InChIKey is PLBYBPVAJTWGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO3S.C2H5NO2/c1-2-5-14(12,13)9-6-7(11)3-4-8(9)10;1-3-2(4)5/h3-4,6,11H,2,5H2,1H3;3H,1H3,(H,4,5).
What are the key properties of 4-bromo-3-propylsulfonylphenol;methylcarbamic acid?
4-bromo-3-propylsulfonylphenol;methylcarbamic acid has a molecular weight of 354.22 g/mol, XLogP of 2.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-propylsulfonylphenol;methylcarbamic acid is sourced from PubChem (CID 71443859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).