methyl 5-[3-[(1R,2S,3S,5R)-5-chloro-2-(methylsulfonyloxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate

C21H31ClO7S2 — CID 146027088

IUPACmethyl 5-[3-[(1R,2S,3S,5R)-5-chloro-2-(methylsulfonyloxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCC[C@@H]2[C@@H](COS(C)(=O)=O)[C@@H](OC3CCCCO3)C[C@H]2Cl)s1
InChIInChI=1S/C21H31ClO7S2/c1-26-21(23)19-10-9-14(30-19)6-5-7-15-16(13-28-31(2,24)25)18(12-17(15)22)29-20-8-3-4-11-27-20/h9-10,15-18,20H,3-8,11-13H2,1-2H3/t15-,16-,17-,18+,20?/m1/s1
InChIKeyCFBXQRWIAOVMJD-DZJUANEXSA-N
MW495.06 g/mol
LogP3.99
Rot. Bonds10

About methyl 5-[3-[(1R,2S,3S,5R)-5-chloro-2-(methylsulfonyloxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate

methyl 5-[3-[(1R,2S,3S,5R)-5-chloro-2-(methylsulfonyloxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 146027088) has the molecular formula C21H31ClO7S2 and a molecular weight of 495.06 g/mol. Its IUPAC name is methyl 5-[3-[(1R,2S,3S,5R)-5-chloro-2-(methylsulfonyloxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(1R,2S,3S,5R)-5-chloro-2-(methylsulfonyloxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate
PubChem CID146027088
Molecular FormulaC21H31ClO7S2
Molecular Weight495.06 g/mol
Exact Mass494.12
IUPAC Namemethyl 5-[3-[(1R,2S,3S,5R)-5-chloro-2-(methylsulfonyloxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCC[C@@H]2[C@@H](COS(C)(=O)=O)[C@@H](OC3CCCCO3)C[C@H]2Cl)s1
InChIInChI=1S/C21H31ClO7S2/c1-26-21(23)19-10-9-14(30-19)6-5-7-15-16(13-28-31(2,24)25)18(12-17(15)22)29-20-8-3-4-11-27-20/h9-10,15-18,20H,3-8,11-13H2,1-2H3/t15-,16-,17-,18+,20?/m1/s1
InChIKeyCFBXQRWIAOVMJD-DZJUANEXSA-N
XLogP3.99
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.06
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(1R,2S,3S,5R)-5-chloro-2-(methylsulfonyloxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[(1R,2S,3S,5R)-5-chloro-2-(methylsulfonyloxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate (CID 146027088) is methyl 5-[3-[(1R,2S,3S,5R)-5-chloro-2-(methylsulfonyloxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[(1R,2S,3S,5R)-5-chloro-2-(methylsulfonyloxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[(1R,2S,3S,5R)-5-chloro-2-(methylsulfonyloxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate is COC(=O)c1ccc(CCC[C@@H]2[C@@H](COS(C)(=O)=O)[C@@H](OC3CCCCO3)C[C@H]2Cl)s1.
What is the InChIKey of methyl 5-[3-[(1R,2S,3S,5R)-5-chloro-2-(methylsulfonyloxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate?
The InChIKey is CFBXQRWIAOVMJD-DZJUANEXSA-N. The full InChI is InChI=1S/C21H31ClO7S2/c1-26-21(23)19-10-9-14(30-19)6-5-7-15-16(13-28-31(2,24)25)18(12-17(15)22)29-20-8-3-4-11-27-20/h9-10,15-18,20H,3-8,11-13H2,1-2H3/t15-,16-,17-,18+,20?/m1/s1.
What are the key properties of methyl 5-[3-[(1R,2S,3S,5R)-5-chloro-2-(methylsulfonyloxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate?
methyl 5-[3-[(1R,2S,3S,5R)-5-chloro-2-(methylsulfonyloxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 495.06 g/mol, XLogP of 3.99, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(1R,2S,3S,5R)-5-chloro-2-(methylsulfonyloxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 146027088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).