2-(3-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid

C19H19ClO5S — CID 102570395

IUPAC2-(3-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
SMILESCOCC1(C(=O)O)C(c2cccc(Cl)c2)C1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H19ClO5S/c1-12-6-8-15(9-7-12)26(23,24)17-16(13-4-3-5-14(20)10-13)19(17,11-25-2)18(21)22/h3-10,16-17H,11H2,1-2H3,(H,21,22)
InChIKeyULJZPEOFDAXCSN-UHFFFAOYSA-N
MW394.88 g/mol
LogP3.31
Rot. Bonds6

About 2-(3-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid

2-(3-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid (PubChem CID 102570395) has the molecular formula C19H19ClO5S and a molecular weight of 394.88 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
PubChem CID102570395
Molecular FormulaC19H19ClO5S
Molecular Weight394.88 g/mol
Exact Mass394.06
IUPAC Name2-(3-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
SMILESCOCC1(C(=O)O)C(c2cccc(Cl)c2)C1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H19ClO5S/c1-12-6-8-15(9-7-12)26(23,24)17-16(13-4-3-5-14(20)10-13)19(17,11-25-2)18(21)22/h3-10,16-17H,11H2,1-2H3,(H,21,22)
InChIKeyULJZPEOFDAXCSN-UHFFFAOYSA-N
XLogP3.31
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R,3R)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 124746714
1-(methoxymethyl)-2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
CID 102569358
[(1R,2R,3R)-2-(3-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanamine
CID 124745476
(1S,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 124858342
2-(3-chlorophenyl)-3-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)cyclopropan-1-amine
CID 102570867
[1-(aminomethyl)-2-(3-chlorophenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanamine
CID 102570178
(1R,2R,3S)-2-(benzenesulfonyl)-1-(hydroxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 124746733
ethyl 2-(3-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 102570027
2-(3-chlorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 102570151
(1S,2R,3R)-2-ethylsulfonyl-1-(methoxymethyl)-3-phenylcyclopropane-1-carboxylic acid
CID 124744786
(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid
CID 124857867
(1R,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 124746559

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid?
The IUPAC name of 2-(3-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid (CID 102570395) is 2-(3-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(3-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid is COCC1(C(=O)O)C(c2cccc(Cl)c2)C1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(3-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid?
The InChIKey is ULJZPEOFDAXCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO5S/c1-12-6-8-15(9-7-12)26(23,24)17-16(13-4-3-5-14(20)10-13)19(17,11-25-2)18(21)22/h3-10,16-17H,11H2,1-2H3,(H,21,22).
What are the key properties of 2-(3-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid?
2-(3-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid has a molecular weight of 394.88 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 102570395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).