(2S,5'R)-2'-(benzenesulfonyl)-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

C22H19ClO7S — CID 73053111

IUPAC(2S,5'R)-2'-(benzenesulfonyl)-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)O[C@@]1(C=C(S(=O)(=O)c3ccccc3)C(=O)C[C@H]1C)C2=O
InChIInChI=1S/C22H19ClO7S/c1-12-9-14(24)17(31(26,27)13-7-5-4-6-8-13)11-22(12)21(25)18-15(28-2)10-16(29-3)19(23)20(18)30-22/h4-8,10-12H,9H2,1-3H3/t12-,22-/m1/s1
InChIKeyAFPCVDIISUREQS-VERVWZFWSA-N
MW462.91 g/mol
LogP3.64
Rot. Bonds4

About (2S,5'R)-2'-(benzenesulfonyl)-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

(2S,5'R)-2'-(benzenesulfonyl)-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (PubChem CID 73053111) has the molecular formula C22H19ClO7S and a molecular weight of 462.91 g/mol. Its IUPAC name is (2S,5'R)-2'-(benzenesulfonyl)-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

Compound Name(2S,5'R)-2'-(benzenesulfonyl)-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
PubChem CID73053111
Molecular FormulaC22H19ClO7S
Molecular Weight462.91 g/mol
Exact Mass462.05
IUPAC Name(2S,5'R)-2'-(benzenesulfonyl)-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)O[C@@]1(C=C(S(=O)(=O)c3ccccc3)C(=O)C[C@H]1C)C2=O
InChIInChI=1S/C22H19ClO7S/c1-12-9-14(24)17(31(26,27)13-7-5-4-6-8-13)11-22(12)21(25)18-15(28-2)10-16(29-3)19(23)20(18)30-22/h4-8,10-12H,9H2,1-3H3/t12-,22-/m1/s1
InChIKeyAFPCVDIISUREQS-VERVWZFWSA-N
XLogP3.64
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.91
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,5'R)-2'-(benzenesulfonyl)-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The IUPAC name of (2S,5'R)-2'-(benzenesulfonyl)-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (CID 73053111) is (2S,5'R)-2'-(benzenesulfonyl)-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.
What is the SMILES notation for (2S,5'R)-2'-(benzenesulfonyl)-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The canonical SMILES for (2S,5'R)-2'-(benzenesulfonyl)-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is COc1cc(OC)c2c(c1Cl)O[C@@]1(C=C(S(=O)(=O)c3ccccc3)C(=O)C[C@H]1C)C2=O.
What is the InChIKey of (2S,5'R)-2'-(benzenesulfonyl)-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The InChIKey is AFPCVDIISUREQS-VERVWZFWSA-N. The full InChI is InChI=1S/C22H19ClO7S/c1-12-9-14(24)17(31(26,27)13-7-5-4-6-8-13)11-22(12)21(25)18-15(28-2)10-16(29-3)19(23)20(18)30-22/h4-8,10-12H,9H2,1-3H3/t12-,22-/m1/s1.
What are the key properties of (2S,5'R)-2'-(benzenesulfonyl)-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
(2S,5'R)-2'-(benzenesulfonyl)-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione has a molecular weight of 462.91 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5'R)-2'-(benzenesulfonyl)-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 73053111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).