ethyl 2-(chlorosulfonylmethyl)-4-(methanesulfonamido)butanoate

C8H16ClNO6S2 — CID 139822459

IUPACethyl 2-(chlorosulfonylmethyl)-4-(methanesulfonamido)butanoate
SMILESCCOC(=O)C(CCNS(C)(=O)=O)CS(=O)(=O)Cl
InChIInChI=1S/C8H16ClNO6S2/c1-3-16-8(11)7(6-18(9,14)15)4-5-10-17(2,12)13/h7,10H,3-6H2,1-2H3
InChIKeyYYMPMLICIGRFQI-UHFFFAOYSA-N
MW321.80 g/mol
LogP-0.33
Rot. Bonds8

About ethyl 2-(chlorosulfonylmethyl)-4-(methanesulfonamido)butanoate

ethyl 2-(chlorosulfonylmethyl)-4-(methanesulfonamido)butanoate (PubChem CID 139822459) has the molecular formula C8H16ClNO6S2 and a molecular weight of 321.80 g/mol. Its IUPAC name is ethyl 2-(chlorosulfonylmethyl)-4-(methanesulfonamido)butanoate.

Molecular Properties

Compound Nameethyl 2-(chlorosulfonylmethyl)-4-(methanesulfonamido)butanoate
PubChem CID139822459
Molecular FormulaC8H16ClNO6S2
Molecular Weight321.80 g/mol
Exact Mass321.01
IUPAC Nameethyl 2-(chlorosulfonylmethyl)-4-(methanesulfonamido)butanoate
SMILESCCOC(=O)C(CCNS(C)(=O)=O)CS(=O)(=O)Cl
InChIInChI=1S/C8H16ClNO6S2/c1-3-16-8(11)7(6-18(9,14)15)4-5-10-17(2,12)13/h7,10H,3-6H2,1-2H3
InChIKeyYYMPMLICIGRFQI-UHFFFAOYSA-N
XLogP-0.33
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(chlorosulfonylmethyl)-4-(methanesulfonamido)butanoate?
The IUPAC name of ethyl 2-(chlorosulfonylmethyl)-4-(methanesulfonamido)butanoate (CID 139822459) is ethyl 2-(chlorosulfonylmethyl)-4-(methanesulfonamido)butanoate.
What is the SMILES notation for ethyl 2-(chlorosulfonylmethyl)-4-(methanesulfonamido)butanoate?
The canonical SMILES for ethyl 2-(chlorosulfonylmethyl)-4-(methanesulfonamido)butanoate is CCOC(=O)C(CCNS(C)(=O)=O)CS(=O)(=O)Cl.
What is the InChIKey of ethyl 2-(chlorosulfonylmethyl)-4-(methanesulfonamido)butanoate?
The InChIKey is YYMPMLICIGRFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClNO6S2/c1-3-16-8(11)7(6-18(9,14)15)4-5-10-17(2,12)13/h7,10H,3-6H2,1-2H3.
What are the key properties of ethyl 2-(chlorosulfonylmethyl)-4-(methanesulfonamido)butanoate?
ethyl 2-(chlorosulfonylmethyl)-4-(methanesulfonamido)butanoate has a molecular weight of 321.80 g/mol, XLogP of -0.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(chlorosulfonylmethyl)-4-(methanesulfonamido)butanoate is sourced from PubChem (CID 139822459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).