4-[3-(dimethylamino)propoxy]-3,5-dimethylbenzenesulfonyl chloride

C13H20ClNO3S — CID 114525006

IUPAC4-[3-(dimethylamino)propoxy]-3,5-dimethylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)cc(C)c1OCCCN(C)C
InChIInChI=1S/C13H20ClNO3S/c1-10-8-12(19(14,16)17)9-11(2)13(10)18-7-5-6-15(3)4/h8-9H,5-7H2,1-4H3
InChIKeyIJJQNASFFXJFOJ-UHFFFAOYSA-N
MW305.83 g/mol
LogP2.56
Rot. Bonds6

About 4-[3-(dimethylamino)propoxy]-3,5-dimethylbenzenesulfonyl chloride

4-[3-(dimethylamino)propoxy]-3,5-dimethylbenzenesulfonyl chloride (PubChem CID 114525006) has the molecular formula C13H20ClNO3S and a molecular weight of 305.83 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propoxy]-3,5-dimethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-[3-(dimethylamino)propoxy]-3,5-dimethylbenzenesulfonyl chloride
PubChem CID114525006
Molecular FormulaC13H20ClNO3S
Molecular Weight305.83 g/mol
Exact Mass305.09
IUPAC Name4-[3-(dimethylamino)propoxy]-3,5-dimethylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)cc(C)c1OCCCN(C)C
InChIInChI=1S/C13H20ClNO3S/c1-10-8-12(19(14,16)17)9-11(2)13(10)18-7-5-6-15(3)4/h8-9H,5-7H2,1-4H3
InChIKeyIJJQNASFFXJFOJ-UHFFFAOYSA-N
XLogP2.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorosulfonyl-2,6-dimethylphenoxy)pentanoic acid
CID 43123552
3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonyl chloride
CID 82911681
4-[3-(dimethylamino)propoxy]benzenesulfonyl chloride;hydrochloride
CID 87727140
4-(4-cyano-4-methylpentoxy)-3,5-dimethylbenzenesulfonyl chloride
CID 82911686
3-(4-bromo-2,6-dimethylphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid
CID 2934516
3-[4-(2-aminoethyl)-2,6-dimethylphenoxy]-N,N-dimethylpropan-1-amine
CID 114526284
3,5-dimethyl-4-(pyrimidin-2-ylmethoxy)benzenesulfonyl chloride
CID 82910110
3,5-dimethyl-4-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride
CID 114527396
4-[2-(dimethylamino)ethoxy]-3,5-dimethylbenzoic acid
CID 28933005
3,5-dimethyl-4-(oxolan-2-ylmethoxy)benzenesulfonyl chloride
CID 60725349
4-heptoxy-3,5-dimethylbenzenesulfonic acid
CID 87685895
4-heptadecoxy-3,5-dimethylbenzenesulfonic acid
CID 87685149

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propoxy]-3,5-dimethylbenzenesulfonyl chloride?
The IUPAC name of 4-[3-(dimethylamino)propoxy]-3,5-dimethylbenzenesulfonyl chloride (CID 114525006) is 4-[3-(dimethylamino)propoxy]-3,5-dimethylbenzenesulfonyl chloride.
What is the SMILES notation for 4-[3-(dimethylamino)propoxy]-3,5-dimethylbenzenesulfonyl chloride?
The canonical SMILES for 4-[3-(dimethylamino)propoxy]-3,5-dimethylbenzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)cc(C)c1OCCCN(C)C.
What is the InChIKey of 4-[3-(dimethylamino)propoxy]-3,5-dimethylbenzenesulfonyl chloride?
The InChIKey is IJJQNASFFXJFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3S/c1-10-8-12(19(14,16)17)9-11(2)13(10)18-7-5-6-15(3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of 4-[3-(dimethylamino)propoxy]-3,5-dimethylbenzenesulfonyl chloride?
4-[3-(dimethylamino)propoxy]-3,5-dimethylbenzenesulfonyl chloride has a molecular weight of 305.83 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propoxy]-3,5-dimethylbenzenesulfonyl chloride is sourced from PubChem (CID 114525006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).