4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-2-methylbenzenesulfonyl chloride

C12H16ClNO4S — CID 82916562

IUPAC4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-2-methylbenzenesulfonyl chloride
SMILESCc1cc(OC(C)C(=O)N(C)C)ccc1S(=O)(=O)Cl
InChIInChI=1S/C12H16ClNO4S/c1-8-7-10(5-6-11(8)19(13,16)17)18-9(2)12(15)14(3)4/h5-7,9H,1-4H3
InChIKeyPFSBKVDFBTZEBL-UHFFFAOYSA-N
MW305.78 g/mol
LogP1.78
Rot. Bonds4

About 4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-2-methylbenzenesulfonyl chloride

4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-2-methylbenzenesulfonyl chloride (PubChem CID 82916562) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is 4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-2-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-2-methylbenzenesulfonyl chloride
PubChem CID82916562
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Name4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-2-methylbenzenesulfonyl chloride
SMILESCc1cc(OC(C)C(=O)N(C)C)ccc1S(=O)(=O)Cl
InChIInChI=1S/C12H16ClNO4S/c1-8-7-10(5-6-11(8)19(13,16)17)18-9(2)12(15)14(3)4/h5-7,9H,1-4H3
InChIKeyPFSBKVDFBTZEBL-UHFFFAOYSA-N
XLogP1.78
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-2-methylbenzenesulfonyl chloride
CID 82916560
2-methyl-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzenesulfonyl chloride
CID 82915575
2-methyl-4-(4-propan-2-ylphenoxy)benzenesulfonyl chloride
CID 43436473
2-(3-methyl-4-sulfamoylphenoxy)propanamide
CID 82915497
2-(2,5-dimethyl-4-sulfamoylphenoxy)-N,N-dimethylpropanamide
CID 82912493
4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 40895940
2-methyl-4-(2-methylbutoxy)benzenesulfonyl chloride
CID 82911652
4-(4-chloro-3,5-dimethylphenoxy)-2-methylbenzenesulfonyl chloride
CID 43436519
2-amino-5-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 107076929
2-(7-hydroxynaphthalen-2-yl)oxy-N,N-dimethylpropanamide
CID 43143635
2-methyl-4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride
CID 106722837
N,N-dimethyl-2-(4-propanoylphenoxy)propanamide
CID 43085562

Frequently Asked Questions

What is the IUPAC name of 4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-2-methylbenzenesulfonyl chloride?
The IUPAC name of 4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-2-methylbenzenesulfonyl chloride (CID 82916562) is 4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-2-methylbenzenesulfonyl chloride.
What is the SMILES notation for 4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-2-methylbenzenesulfonyl chloride?
The canonical SMILES for 4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-2-methylbenzenesulfonyl chloride is Cc1cc(OC(C)C(=O)N(C)C)ccc1S(=O)(=O)Cl.
What is the InChIKey of 4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-2-methylbenzenesulfonyl chloride?
The InChIKey is PFSBKVDFBTZEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-8-7-10(5-6-11(8)19(13,16)17)18-9(2)12(15)14(3)4/h5-7,9H,1-4H3.
What are the key properties of 4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-2-methylbenzenesulfonyl chloride?
4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-2-methylbenzenesulfonyl chloride has a molecular weight of 305.78 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-2-methylbenzenesulfonyl chloride is sourced from PubChem (CID 82916562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).