4-[2-(3-methoxypropoxy)ethoxy]-3-methylbenzenesulfonyl chloride

C13H19ClO5S — CID 103178206

IUPAC4-[2-(3-methoxypropoxy)ethoxy]-3-methylbenzenesulfonyl chloride
SMILESCOCCCOCCOc1ccc(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C13H19ClO5S/c1-11-10-12(20(14,15)16)4-5-13(11)19-9-8-18-7-3-6-17-2/h4-5,10H,3,6-9H2,1-2H3
InChIKeyJAQCFMJCQHNJFV-UHFFFAOYSA-N
MW322.81 g/mol
LogP2.35
Rot. Bonds9

About 4-[2-(3-methoxypropoxy)ethoxy]-3-methylbenzenesulfonyl chloride

4-[2-(3-methoxypropoxy)ethoxy]-3-methylbenzenesulfonyl chloride (PubChem CID 103178206) has the molecular formula C13H19ClO5S and a molecular weight of 322.81 g/mol. Its IUPAC name is 4-[2-(3-methoxypropoxy)ethoxy]-3-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-[2-(3-methoxypropoxy)ethoxy]-3-methylbenzenesulfonyl chloride
PubChem CID103178206
Molecular FormulaC13H19ClO5S
Molecular Weight322.81 g/mol
Exact Mass322.06
IUPAC Name4-[2-(3-methoxypropoxy)ethoxy]-3-methylbenzenesulfonyl chloride
SMILESCOCCCOCCOc1ccc(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C13H19ClO5S/c1-11-10-12(20(14,15)16)4-5-13(11)19-9-8-18-7-3-6-17-2/h4-5,10H,3,6-9H2,1-2H3
InChIKeyJAQCFMJCQHNJFV-UHFFFAOYSA-N
XLogP2.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.81
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenesulfonyl chloride
CID 103178240
1-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]-2,4-dimethylbenzene
CID 142961182
1-[2-(3-methoxypropoxy)ethoxy]-2,4-dimethylbenzene
CID 103184397
4-[2-(2-methoxyethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride
CID 82917868
4-(3-methoxypropoxy)-2,5-dimethylbenzenesulfonyl chloride
CID 60925970
3-chloro-4-(2-propoxyethoxy)benzenesulfonyl chloride
CID 106450996
5-fluoro-2-[3-(2-methoxyethoxy)propoxy]benzenesulfonyl chloride
CID 103409266
3-chloro-4-[3-(2-methoxyethoxy)propoxy]benzenesulfonamide
CID 103410565
1-[2-(2-methoxyethoxy)ethoxy]-2,4-dimethylbenzene
CID 64764967
4-[2-(3-methoxypropoxy)ethoxy]-2,3-dimethylbenzenesulfonamide
CID 103180943
4-(3-imidazol-1-ylpropoxy)-3-methylbenzenesulfonyl chloride
CID 82917400
5-chloro-2-[2-(3-methoxypropoxy)ethoxy]aniline
CID 103176787

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methoxypropoxy)ethoxy]-3-methylbenzenesulfonyl chloride?
The IUPAC name of 4-[2-(3-methoxypropoxy)ethoxy]-3-methylbenzenesulfonyl chloride (CID 103178206) is 4-[2-(3-methoxypropoxy)ethoxy]-3-methylbenzenesulfonyl chloride.
What is the SMILES notation for 4-[2-(3-methoxypropoxy)ethoxy]-3-methylbenzenesulfonyl chloride?
The canonical SMILES for 4-[2-(3-methoxypropoxy)ethoxy]-3-methylbenzenesulfonyl chloride is COCCCOCCOc1ccc(S(=O)(=O)Cl)cc1C.
What is the InChIKey of 4-[2-(3-methoxypropoxy)ethoxy]-3-methylbenzenesulfonyl chloride?
The InChIKey is JAQCFMJCQHNJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO5S/c1-11-10-12(20(14,15)16)4-5-13(11)19-9-8-18-7-3-6-17-2/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of 4-[2-(3-methoxypropoxy)ethoxy]-3-methylbenzenesulfonyl chloride?
4-[2-(3-methoxypropoxy)ethoxy]-3-methylbenzenesulfonyl chloride has a molecular weight of 322.81 g/mol, XLogP of 2.35, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methoxypropoxy)ethoxy]-3-methylbenzenesulfonyl chloride is sourced from PubChem (CID 103178206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).