(1S,2R,3R)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid

C19H20O5S — CID 124746714

IUPAC(1S,2R,3R)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
SMILESCOC[C@@]1(C(=O)O)[C@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C19H20O5S/c1-13-8-10-14(11-9-13)16-17(19(16,12-24-2)18(20)21)25(22,23)15-6-4-3-5-7-15/h3-11,16-17H,12H2,1-2H3,(H,20,21)/t16-,17+,19-/m0/s1
InChIKeyNKXNOBPZXVVRPK-SCTDSRPQSA-N
MW360.43 g/mol
LogP2.65
Rot. Bonds6

About (1S,2R,3R)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid

(1S,2R,3R)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid (PubChem CID 124746714) has the molecular formula C19H20O5S and a molecular weight of 360.43 g/mol. Its IUPAC name is (1S,2R,3R)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
PubChem CID124746714
Molecular FormulaC19H20O5S
Molecular Weight360.43 g/mol
Exact Mass360.10
IUPAC Name(1S,2R,3R)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
SMILESCOC[C@@]1(C(=O)O)[C@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C19H20O5S/c1-13-8-10-14(11-9-13)16-17(19(16,12-24-2)18(20)21)25(22,23)15-6-4-3-5-7-15/h3-11,16-17H,12H2,1-2H3,(H,20,21)/t16-,17+,19-/m0/s1
InChIKeyNKXNOBPZXVVRPK-SCTDSRPQSA-N
XLogP2.65
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(methoxymethyl)-2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
CID 102569358
(1R,2R,3S)-2-(benzenesulfonyl)-1-(hydroxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 124746733
2-(3-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
CID 102570395
(1S,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 124858342
(1S,2R,3R)-2-ethylsulfonyl-1-(methoxymethyl)-3-phenylcyclopropane-1-carboxylic acid
CID 124744786
(1R,2R,3S)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-1-(methoxymethyl)cyclopropane-1-carbothioamide
CID 124744716
(1R,2R,3R)-2-(4-fluorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
CID 124858487
(1R,2S,3S)-1-(aminomethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
CID 124747053
ethyl 1-(aminomethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate
CID 102569168
(1S,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 124745437
2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)cyclopropane-1-carbothioamide
CID 102570874
2-(4-bromophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropan-1-amine
CID 102569710

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of (1S,2R,3R)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid (CID 124746714) is (1S,2R,3R)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,3R)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for (1S,2R,3R)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid is COC[C@@]1(C(=O)O)[C@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(C)cc1.
What is the InChIKey of (1S,2R,3R)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is NKXNOBPZXVVRPK-SCTDSRPQSA-N. The full InChI is InChI=1S/C19H20O5S/c1-13-8-10-14(11-9-13)16-17(19(16,12-24-2)18(20)21)25(22,23)15-6-4-3-5-7-15/h3-11,16-17H,12H2,1-2H3,(H,20,21)/t16-,17+,19-/m0/s1.
What are the key properties of (1S,2R,3R)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid?
(1S,2R,3R)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 360.43 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 124746714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).