methyl 3-(chloromethylsulfonylamino)benzoate

C9H10ClNO4S — CID 63665328

IUPACmethyl 3-(chloromethylsulfonylamino)benzoate
SMILESCOC(=O)c1cccc(NS(=O)(=O)CCl)c1
InChIInChI=1S/C9H10ClNO4S/c1-15-9(12)7-3-2-4-8(5-7)11-16(13,14)6-10/h2-5,11H,6H2,1H3
InChIKeyLDGCLLBRCKRBEI-UHFFFAOYSA-N
MW263.70 g/mol
LogP1.41
Rot. Bonds4

About methyl 3-(chloromethylsulfonylamino)benzoate

methyl 3-(chloromethylsulfonylamino)benzoate (PubChem CID 63665328) has the molecular formula C9H10ClNO4S and a molecular weight of 263.70 g/mol. Its IUPAC name is methyl 3-(chloromethylsulfonylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(chloromethylsulfonylamino)benzoate
PubChem CID63665328
Molecular FormulaC9H10ClNO4S
Molecular Weight263.70 g/mol
Exact Mass263.00
IUPAC Namemethyl 3-(chloromethylsulfonylamino)benzoate
SMILESCOC(=O)c1cccc(NS(=O)(=O)CCl)c1
InChIInChI=1S/C9H10ClNO4S/c1-15-9(12)7-3-2-4-8(5-7)11-16(13,14)6-10/h2-5,11H,6H2,1H3
InChIKeyLDGCLLBRCKRBEI-UHFFFAOYSA-N
XLogP1.41
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.70
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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methyl 3-[(4-iodophenyl)sulfonylamino]benzoate
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methyl 3-[(4-butan-2-ylphenyl)sulfonylamino]benzoate
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methyl 3-(propan-2-yloxycarbonylsulfamoylamino)benzoate
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1-chloro-N-(3-iodophenyl)methanesulfonamide
CID 63664275
methyl 3-hydrazinylbenzoate;hydrochloride
CID 23285088
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 3-[(2-methoxy-2-oxoethyl)amino]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-(chloromethylsulfonylamino)benzoate?
The IUPAC name of methyl 3-(chloromethylsulfonylamino)benzoate (CID 63665328) is methyl 3-(chloromethylsulfonylamino)benzoate.
What is the SMILES notation for methyl 3-(chloromethylsulfonylamino)benzoate?
The canonical SMILES for methyl 3-(chloromethylsulfonylamino)benzoate is COC(=O)c1cccc(NS(=O)(=O)CCl)c1.
What is the InChIKey of methyl 3-(chloromethylsulfonylamino)benzoate?
The InChIKey is LDGCLLBRCKRBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO4S/c1-15-9(12)7-3-2-4-8(5-7)11-16(13,14)6-10/h2-5,11H,6H2,1H3.
What are the key properties of methyl 3-(chloromethylsulfonylamino)benzoate?
methyl 3-(chloromethylsulfonylamino)benzoate has a molecular weight of 263.70 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(chloromethylsulfonylamino)benzoate is sourced from PubChem (CID 63665328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).