2-(4-methylphenyl)sulfonylethyl 3-(5-chlorosulfonyl-2-methoxyphenyl)propanoate

C19H21ClO7S2 — CID 86592570

IUPAC2-(4-methylphenyl)sulfonylethyl 3-(5-chlorosulfonyl-2-methoxyphenyl)propanoate
SMILESCOc1ccc(S(=O)(=O)Cl)cc1CCC(=O)OCCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21ClO7S2/c1-14-3-6-16(7-4-14)28(22,23)12-11-27-19(21)10-5-15-13-17(29(20,24)25)8-9-18(15)26-2/h3-4,6-9,13H,5,10-12H2,1-2H3
InChIKeyLGKJSFOWSNNJIY-UHFFFAOYSA-N
MW460.96 g/mol
LogP2.88
Rot. Bonds9

About 2-(4-methylphenyl)sulfonylethyl 3-(5-chlorosulfonyl-2-methoxyphenyl)propanoate

2-(4-methylphenyl)sulfonylethyl 3-(5-chlorosulfonyl-2-methoxyphenyl)propanoate (PubChem CID 86592570) has the molecular formula C19H21ClO7S2 and a molecular weight of 460.96 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonylethyl 3-(5-chlorosulfonyl-2-methoxyphenyl)propanoate.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonylethyl 3-(5-chlorosulfonyl-2-methoxyphenyl)propanoate
PubChem CID86592570
Molecular FormulaC19H21ClO7S2
Molecular Weight460.96 g/mol
Exact Mass460.04
IUPAC Name2-(4-methylphenyl)sulfonylethyl 3-(5-chlorosulfonyl-2-methoxyphenyl)propanoate
SMILESCOc1ccc(S(=O)(=O)Cl)cc1CCC(=O)OCCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21ClO7S2/c1-14-3-6-16(7-4-14)28(22,23)12-11-27-19(21)10-5-15-13-17(29(20,24)25)8-9-18(15)26-2/h3-4,6-9,13H,5,10-12H2,1-2H3
InChIKeyLGKJSFOWSNNJIY-UHFFFAOYSA-N
XLogP2.88
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-methylphenyl)sulfonylethyl carbonochloridate
CID 14310587
bis[2-(4-methylphenyl)sulfonylethyl] oxalate
CID 58807069
N-[(2-methoxy-5-methylphenyl)methyl]-N-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 9469734
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7628991
3-acetyl-4-methoxybenzenesulfonyl chloride
CID 15579448
(4-methylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 55303928
[2-methoxy-5-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine
CID 65343771
3-cyanopropyl 3-(4-methylphenyl)sulfonylpropanoate
CID 55355113
N'-amino-3-(2,5-dimethoxyphenyl)propanimidamide;4-methylbenzenesulfonic acid
CID 173158555
methyl 5-chlorosulfonyl-2-methoxybenzoate
CID 43436733
3-methoxypropyl 3-(4-chlorosulfonylphenyl)propanoate
CID 65397522
1-chloro-4-(4-methylphenyl)sulfonylbutan-2-one
CID 134085990

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonylethyl 3-(5-chlorosulfonyl-2-methoxyphenyl)propanoate?
The IUPAC name of 2-(4-methylphenyl)sulfonylethyl 3-(5-chlorosulfonyl-2-methoxyphenyl)propanoate (CID 86592570) is 2-(4-methylphenyl)sulfonylethyl 3-(5-chlorosulfonyl-2-methoxyphenyl)propanoate.
What is the SMILES notation for 2-(4-methylphenyl)sulfonylethyl 3-(5-chlorosulfonyl-2-methoxyphenyl)propanoate?
The canonical SMILES for 2-(4-methylphenyl)sulfonylethyl 3-(5-chlorosulfonyl-2-methoxyphenyl)propanoate is COc1ccc(S(=O)(=O)Cl)cc1CCC(=O)OCCS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonylethyl 3-(5-chlorosulfonyl-2-methoxyphenyl)propanoate?
The InChIKey is LGKJSFOWSNNJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO7S2/c1-14-3-6-16(7-4-14)28(22,23)12-11-27-19(21)10-5-15-13-17(29(20,24)25)8-9-18(15)26-2/h3-4,6-9,13H,5,10-12H2,1-2H3.
What are the key properties of 2-(4-methylphenyl)sulfonylethyl 3-(5-chlorosulfonyl-2-methoxyphenyl)propanoate?
2-(4-methylphenyl)sulfonylethyl 3-(5-chlorosulfonyl-2-methoxyphenyl)propanoate has a molecular weight of 460.96 g/mol, XLogP of 2.88, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonylethyl 3-(5-chlorosulfonyl-2-methoxyphenyl)propanoate is sourced from PubChem (CID 86592570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).