methyl 2-chlorosulfonyl-4-(methanesulfonamidomethyl)benzoate

C10H12ClNO6S2 — CID 22494947

IUPACmethyl 2-chlorosulfonyl-4-(methanesulfonamidomethyl)benzoate
SMILESCOC(=O)c1ccc(CNS(C)(=O)=O)cc1S(=O)(=O)Cl
InChIInChI=1S/C10H12ClNO6S2/c1-18-10(13)8-4-3-7(6-12-19(2,14)15)5-9(8)20(11,16)17/h3-5,12H,6H2,1-2H3
InChIKeyNPMBYJAYDLKLCX-UHFFFAOYSA-N
MW341.79 g/mol
LogP0.45
Rot. Bonds5

About methyl 2-chlorosulfonyl-4-(methanesulfonamidomethyl)benzoate

methyl 2-chlorosulfonyl-4-(methanesulfonamidomethyl)benzoate (PubChem CID 22494947) has the molecular formula C10H12ClNO6S2 and a molecular weight of 341.79 g/mol. Its IUPAC name is methyl 2-chlorosulfonyl-4-(methanesulfonamidomethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-chlorosulfonyl-4-(methanesulfonamidomethyl)benzoate
PubChem CID22494947
Molecular FormulaC10H12ClNO6S2
Molecular Weight341.79 g/mol
Exact Mass340.98
IUPAC Namemethyl 2-chlorosulfonyl-4-(methanesulfonamidomethyl)benzoate
SMILESCOC(=O)c1ccc(CNS(C)(=O)=O)cc1S(=O)(=O)Cl
InChIInChI=1S/C10H12ClNO6S2/c1-18-10(13)8-4-3-7(6-12-19(2,14)15)5-9(8)20(11,16)17/h3-5,12H,6H2,1-2H3
InChIKeyNPMBYJAYDLKLCX-UHFFFAOYSA-N
XLogP0.45
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chlorosulfonyl-4-(methanesulfonamidomethyl)benzoate?
The IUPAC name of methyl 2-chlorosulfonyl-4-(methanesulfonamidomethyl)benzoate (CID 22494947) is methyl 2-chlorosulfonyl-4-(methanesulfonamidomethyl)benzoate.
What is the SMILES notation for methyl 2-chlorosulfonyl-4-(methanesulfonamidomethyl)benzoate?
The canonical SMILES for methyl 2-chlorosulfonyl-4-(methanesulfonamidomethyl)benzoate is COC(=O)c1ccc(CNS(C)(=O)=O)cc1S(=O)(=O)Cl.
What is the InChIKey of methyl 2-chlorosulfonyl-4-(methanesulfonamidomethyl)benzoate?
The InChIKey is NPMBYJAYDLKLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO6S2/c1-18-10(13)8-4-3-7(6-12-19(2,14)15)5-9(8)20(11,16)17/h3-5,12H,6H2,1-2H3.
What are the key properties of methyl 2-chlorosulfonyl-4-(methanesulfonamidomethyl)benzoate?
methyl 2-chlorosulfonyl-4-(methanesulfonamidomethyl)benzoate has a molecular weight of 341.79 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chlorosulfonyl-4-(methanesulfonamidomethyl)benzoate is sourced from PubChem (CID 22494947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).