[4-(2-methoxyethyl)phenyl] 4-(3-chloropropyl)benzenesulfonate

C18H21ClO4S — CID 52847438

IUPAC[4-(2-methoxyethyl)phenyl] 4-(3-chloropropyl)benzenesulfonate
SMILESCOCCc1ccc(OS(=O)(=O)c2ccc(CCCCl)cc2)cc1
InChIInChI=1S/C18H21ClO4S/c1-22-14-12-16-4-8-17(9-5-16)23-24(20,21)18-10-6-15(7-11-18)3-2-13-19/h4-11H,2-3,12-14H2,1H3
InChIKeyZRTILNJBDSZXOU-UHFFFAOYSA-N
MW368.88 g/mol
LogP3.81
Rot. Bonds9

About [4-(2-methoxyethyl)phenyl] 4-(3-chloropropyl)benzenesulfonate

[4-(2-methoxyethyl)phenyl] 4-(3-chloropropyl)benzenesulfonate (PubChem CID 52847438) has the molecular formula C18H21ClO4S and a molecular weight of 368.88 g/mol. Its IUPAC name is [4-(2-methoxyethyl)phenyl] 4-(3-chloropropyl)benzenesulfonate.

Molecular Properties

Compound Name[4-(2-methoxyethyl)phenyl] 4-(3-chloropropyl)benzenesulfonate
PubChem CID52847438
Molecular FormulaC18H21ClO4S
Molecular Weight368.88 g/mol
Exact Mass368.08
IUPAC Name[4-(2-methoxyethyl)phenyl] 4-(3-chloropropyl)benzenesulfonate
SMILESCOCCc1ccc(OS(=O)(=O)c2ccc(CCCCl)cc2)cc1
InChIInChI=1S/C18H21ClO4S/c1-22-14-12-16-4-8-17(9-5-16)23-24(20,21)18-10-6-15(7-11-18)3-2-13-19/h4-11H,2-3,12-14H2,1H3
InChIKeyZRTILNJBDSZXOU-UHFFFAOYSA-N
XLogP3.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.88
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-(2-methoxyethyl)phenyl] 4-fluoro-3-(trifluoromethyl)benzenesulfonate
CID 52746580
(4-butylphenyl) 4-methylbenzenesulfonate
CID 122468258
[4-(2-methoxyethyl)phenyl] 1,3-dimethyl-2-oxobenzimidazole-5-sulfonate
CID 49453856
4-[4-(2-methoxyethyl)phenoxy]benzenesulfonyl chloride
CID 43110134
4-(3-chloropropyl)-N-ethyl-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 62924340
(4-tert-butylphenyl) 4-(2-methoxyethoxy)benzenesulfonate
CID 35292720
[4-(5-chloro-2-oxopentyl)phenyl] 4-methylbenzenesulfonate
CID 160909879
(3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate
CID 35294104
[4-[[2-methoxyethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4619004
[4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4642457
1-(chloromethyl)-4-(3-methoxypropoxy)benzene
CID 60925978
1-butoxy-4-[4-(3-chloropropyl)phenyl]benzene
CID 19789115

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyethyl)phenyl] 4-(3-chloropropyl)benzenesulfonate?
The IUPAC name of [4-(2-methoxyethyl)phenyl] 4-(3-chloropropyl)benzenesulfonate (CID 52847438) is [4-(2-methoxyethyl)phenyl] 4-(3-chloropropyl)benzenesulfonate.
What is the SMILES notation for [4-(2-methoxyethyl)phenyl] 4-(3-chloropropyl)benzenesulfonate?
The canonical SMILES for [4-(2-methoxyethyl)phenyl] 4-(3-chloropropyl)benzenesulfonate is COCCc1ccc(OS(=O)(=O)c2ccc(CCCCl)cc2)cc1.
What is the InChIKey of [4-(2-methoxyethyl)phenyl] 4-(3-chloropropyl)benzenesulfonate?
The InChIKey is ZRTILNJBDSZXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClO4S/c1-22-14-12-16-4-8-17(9-5-16)23-24(20,21)18-10-6-15(7-11-18)3-2-13-19/h4-11H,2-3,12-14H2,1H3.
What are the key properties of [4-(2-methoxyethyl)phenyl] 4-(3-chloropropyl)benzenesulfonate?
[4-(2-methoxyethyl)phenyl] 4-(3-chloropropyl)benzenesulfonate has a molecular weight of 368.88 g/mol, XLogP of 3.81, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyethyl)phenyl] 4-(3-chloropropyl)benzenesulfonate is sourced from PubChem (CID 52847438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).