(4-methylphenyl)sulfonylmethyl carbamate

C9H11NO4S — CID 175211009

IUPAC(4-methylphenyl)sulfonylmethyl carbamate
SMILESCc1ccc(S(=O)(=O)COC(N)=O)cc1
InChIInChI=1S/C9H11NO4S/c1-7-2-4-8(5-3-7)15(12,13)6-14-9(10)11/h2-5H,6H2,1H3,(H2,10,11)
InChIKeyLOTIYCYRJJWQIN-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.82
Rot. Bonds3

About (4-methylphenyl)sulfonylmethyl carbamate

(4-methylphenyl)sulfonylmethyl carbamate (PubChem CID 175211009) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is (4-methylphenyl)sulfonylmethyl carbamate.

Molecular Properties

Compound Name(4-methylphenyl)sulfonylmethyl carbamate
PubChem CID175211009
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name(4-methylphenyl)sulfonylmethyl carbamate
SMILESCc1ccc(S(=O)(=O)COC(N)=O)cc1
InChIInChI=1S/C9H11NO4S/c1-7-2-4-8(5-3-7)15(12,13)6-14-9(10)11/h2-5H,6H2,1H3,(H2,10,11)
InChIKeyLOTIYCYRJJWQIN-UHFFFAOYSA-N
XLogP0.82
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfonylmethyl carbamate?
The IUPAC name of (4-methylphenyl)sulfonylmethyl carbamate (CID 175211009) is (4-methylphenyl)sulfonylmethyl carbamate.
What is the SMILES notation for (4-methylphenyl)sulfonylmethyl carbamate?
The canonical SMILES for (4-methylphenyl)sulfonylmethyl carbamate is Cc1ccc(S(=O)(=O)COC(N)=O)cc1.
What is the InChIKey of (4-methylphenyl)sulfonylmethyl carbamate?
The InChIKey is LOTIYCYRJJWQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-7-2-4-8(5-3-7)15(12,13)6-14-9(10)11/h2-5H,6H2,1H3,(H2,10,11).
What are the key properties of (4-methylphenyl)sulfonylmethyl carbamate?
(4-methylphenyl)sulfonylmethyl carbamate has a molecular weight of 229.26 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfonylmethyl carbamate is sourced from PubChem (CID 175211009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).