2-[5-(dimethylamino)naphthalen-1-yl]sulfonylethyl carbonochloridate

C15H16ClNO4S — CID 10991480

IUPAC2-[5-(dimethylamino)naphthalen-1-yl]sulfonylethyl carbonochloridate
SMILESCN(C)c1cccc2c(S(=O)(=O)CCOC(=O)Cl)cccc12
InChIInChI=1S/C15H16ClNO4S/c1-17(2)13-7-3-6-12-11(13)5-4-8-14(12)22(19,20)10-9-21-15(16)18/h3-8H,9-10H2,1-2H3
InChIKeyQHJVGONYJCAFCD-UHFFFAOYSA-N
MW341.82 g/mol
LogP3.05
Rot. Bonds5

About 2-[5-(dimethylamino)naphthalen-1-yl]sulfonylethyl carbonochloridate

2-[5-(dimethylamino)naphthalen-1-yl]sulfonylethyl carbonochloridate (PubChem CID 10991480) has the molecular formula C15H16ClNO4S and a molecular weight of 341.82 g/mol. Its IUPAC name is 2-[5-(dimethylamino)naphthalen-1-yl]sulfonylethyl carbonochloridate.

Molecular Properties

Compound Name2-[5-(dimethylamino)naphthalen-1-yl]sulfonylethyl carbonochloridate
PubChem CID10991480
Molecular FormulaC15H16ClNO4S
Molecular Weight341.82 g/mol
Exact Mass341.05
IUPAC Name2-[5-(dimethylamino)naphthalen-1-yl]sulfonylethyl carbonochloridate
SMILESCN(C)c1cccc2c(S(=O)(=O)CCOC(=O)Cl)cccc12
InChIInChI=1S/C15H16ClNO4S/c1-17(2)13-7-3-6-12-11(13)5-4-8-14(12)22(19,20)10-9-21-15(16)18/h3-8H,9-10H2,1-2H3
InChIKeyQHJVGONYJCAFCD-UHFFFAOYSA-N
XLogP3.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.82
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(dimethylamino)naphthalen-1-yl]sulfonylethyl carbonochloridate?
The IUPAC name of 2-[5-(dimethylamino)naphthalen-1-yl]sulfonylethyl carbonochloridate (CID 10991480) is 2-[5-(dimethylamino)naphthalen-1-yl]sulfonylethyl carbonochloridate.
What is the SMILES notation for 2-[5-(dimethylamino)naphthalen-1-yl]sulfonylethyl carbonochloridate?
The canonical SMILES for 2-[5-(dimethylamino)naphthalen-1-yl]sulfonylethyl carbonochloridate is CN(C)c1cccc2c(S(=O)(=O)CCOC(=O)Cl)cccc12.
What is the InChIKey of 2-[5-(dimethylamino)naphthalen-1-yl]sulfonylethyl carbonochloridate?
The InChIKey is QHJVGONYJCAFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO4S/c1-17(2)13-7-3-6-12-11(13)5-4-8-14(12)22(19,20)10-9-21-15(16)18/h3-8H,9-10H2,1-2H3.
What are the key properties of 2-[5-(dimethylamino)naphthalen-1-yl]sulfonylethyl carbonochloridate?
2-[5-(dimethylamino)naphthalen-1-yl]sulfonylethyl carbonochloridate has a molecular weight of 341.82 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(dimethylamino)naphthalen-1-yl]sulfonylethyl carbonochloridate is sourced from PubChem (CID 10991480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).