1-(4-methylphenyl)sulfonylpropan-2-yl carbamate

C11H15NO4S — CID 167018529

IUPAC1-(4-methylphenyl)sulfonylpropan-2-yl carbamate
SMILESCc1ccc(S(=O)(=O)CC(C)OC(N)=O)cc1
InChIInChI=1S/C11H15NO4S/c1-8-3-5-10(6-4-8)17(14,15)7-9(2)16-11(12)13/h3-6,9H,7H2,1-2H3,(H2,12,13)
InChIKeyYBNBRHQOCQVSBB-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.25
Rot. Bonds4

About 1-(4-methylphenyl)sulfonylpropan-2-yl carbamate

1-(4-methylphenyl)sulfonylpropan-2-yl carbamate (PubChem CID 167018529) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonylpropan-2-yl carbamate.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonylpropan-2-yl carbamate
PubChem CID167018529
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name1-(4-methylphenyl)sulfonylpropan-2-yl carbamate
SMILESCc1ccc(S(=O)(=O)CC(C)OC(N)=O)cc1
InChIInChI=1S/C11H15NO4S/c1-8-3-5-10(6-4-8)17(14,15)7-9(2)16-11(12)13/h3-6,9H,7H2,1-2H3,(H2,12,13)
InChIKeyYBNBRHQOCQVSBB-UHFFFAOYSA-N
XLogP1.25
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonylpropan-2-yl carbamate?
The IUPAC name of 1-(4-methylphenyl)sulfonylpropan-2-yl carbamate (CID 167018529) is 1-(4-methylphenyl)sulfonylpropan-2-yl carbamate.
What is the SMILES notation for 1-(4-methylphenyl)sulfonylpropan-2-yl carbamate?
The canonical SMILES for 1-(4-methylphenyl)sulfonylpropan-2-yl carbamate is Cc1ccc(S(=O)(=O)CC(C)OC(N)=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonylpropan-2-yl carbamate?
The InChIKey is YBNBRHQOCQVSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-8-3-5-10(6-4-8)17(14,15)7-9(2)16-11(12)13/h3-6,9H,7H2,1-2H3,(H2,12,13).
What are the key properties of 1-(4-methylphenyl)sulfonylpropan-2-yl carbamate?
1-(4-methylphenyl)sulfonylpropan-2-yl carbamate has a molecular weight of 257.31 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonylpropan-2-yl carbamate is sourced from PubChem (CID 167018529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).