(4-carbamoylphenyl) chloromethanesulfonate

C8H8ClNO4S — CID 15611750

IUPAC(4-carbamoylphenyl) chloromethanesulfonate
SMILESNC(=O)c1ccc(OS(=O)(=O)CCl)cc1
InChIInChI=1S/C8H8ClNO4S/c9-5-15(12,13)14-7-3-1-6(2-4-7)8(10)11/h1-4H,5H2,(H2,10,11)
InChIKeyRHTGZZHLKLAPHF-UHFFFAOYSA-N
MW249.67 g/mol
LogP0.69
Rot. Bonds4

About (4-carbamoylphenyl) chloromethanesulfonate

(4-carbamoylphenyl) chloromethanesulfonate (PubChem CID 15611750) has the molecular formula C8H8ClNO4S and a molecular weight of 249.67 g/mol. Its IUPAC name is (4-carbamoylphenyl) chloromethanesulfonate.

Molecular Properties

Compound Name(4-carbamoylphenyl) chloromethanesulfonate
PubChem CID15611750
Molecular FormulaC8H8ClNO4S
Molecular Weight249.67 g/mol
Exact Mass248.99
IUPAC Name(4-carbamoylphenyl) chloromethanesulfonate
SMILESNC(=O)c1ccc(OS(=O)(=O)CCl)cc1
InChIInChI=1S/C8H8ClNO4S/c9-5-15(12,13)14-7-3-1-6(2-4-7)8(10)11/h1-4H,5H2,(H2,10,11)
InChIKeyRHTGZZHLKLAPHF-UHFFFAOYSA-N
XLogP0.69
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.67
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (4-carbamoylphenyl) chloromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-hydroxyphenyl) chloromethanesulfonate
CID 14479818
(4-methylsulfonyloxyphenyl) chloromethanesulfonate
CID 15611778
(4-acetylphenyl) 2-chloroethanesulfonate
CID 13193326
4-(4-carbamoylphenoxy)benzamide
CID 156597124
(4-carbamoylphenyl) carbonochloridate
CID 119084646
4-[2-(2-chloroethoxy)ethoxy]benzamide
CID 63664208
[4-(hydroperoxymethyl)phenyl] 2-chloroethanesulfonate
CID 20688515
4-(4-chlorobut-2-ynoxy)benzamide
CID 53406819
(4-carbamoylphenyl) 5-bromothiophene-2-sulfonate
CID 26945610
methyl 4-[(4-methoxycarbonylphenoxy)sulfonylmethylsulfonyloxy]benzoate
CID 91711137
potassium;benzene-1,4-dicarboxamide;hydride
CID 174539787
4-(4-hydroxyphenoxy)benzamide
CID 60869896

Frequently Asked Questions

What is the IUPAC name of (4-carbamoylphenyl) chloromethanesulfonate?
The IUPAC name of (4-carbamoylphenyl) chloromethanesulfonate (CID 15611750) is (4-carbamoylphenyl) chloromethanesulfonate.
What is the SMILES notation for (4-carbamoylphenyl) chloromethanesulfonate?
The canonical SMILES for (4-carbamoylphenyl) chloromethanesulfonate is NC(=O)c1ccc(OS(=O)(=O)CCl)cc1.
What is the InChIKey of (4-carbamoylphenyl) chloromethanesulfonate?
The InChIKey is RHTGZZHLKLAPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO4S/c9-5-15(12,13)14-7-3-1-6(2-4-7)8(10)11/h1-4H,5H2,(H2,10,11).
What are the key properties of (4-carbamoylphenyl) chloromethanesulfonate?
(4-carbamoylphenyl) chloromethanesulfonate has a molecular weight of 249.67 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoylphenyl) chloromethanesulfonate is sourced from PubChem (CID 15611750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).