(2,2-dimethylchromen-6-yl) 3,4-dimethoxybenzenesulfinate

C19H20O5S — CID 71081620

IUPAC(2,2-dimethylchromen-6-yl) 3,4-dimethoxybenzenesulfinate
SMILESCOc1ccc(S(=O)Oc2ccc3c(c2)C=CC(C)(C)O3)cc1OC
InChIInChI=1S/C19H20O5S/c1-19(2)10-9-13-11-14(5-7-16(13)23-19)24-25(20)15-6-8-17(21-3)18(12-15)22-4/h5-12H,1-4H3
InChIKeyJKGNPTPYKFPPJJ-UHFFFAOYSA-N
MW360.43 g/mol
LogP3.99
Rot. Bonds5

About (2,2-dimethylchromen-6-yl) 3,4-dimethoxybenzenesulfinate

(2,2-dimethylchromen-6-yl) 3,4-dimethoxybenzenesulfinate (PubChem CID 71081620) has the molecular formula C19H20O5S and a molecular weight of 360.43 g/mol. Its IUPAC name is (2,2-dimethylchromen-6-yl) 3,4-dimethoxybenzenesulfinate.

Molecular Properties

Compound Name(2,2-dimethylchromen-6-yl) 3,4-dimethoxybenzenesulfinate
PubChem CID71081620
Molecular FormulaC19H20O5S
Molecular Weight360.43 g/mol
Exact Mass360.10
IUPAC Name(2,2-dimethylchromen-6-yl) 3,4-dimethoxybenzenesulfinate
SMILESCOc1ccc(S(=O)Oc2ccc3c(c2)C=CC(C)(C)O3)cc1OC
InChIInChI=1S/C19H20O5S/c1-19(2)10-9-13-11-14(5-7-16(13)23-19)24-25(20)15-6-8-17(21-3)18(12-15)22-4/h5-12H,1-4H3
InChIKeyJKGNPTPYKFPPJJ-UHFFFAOYSA-N
XLogP3.99
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethylchromen-6-yl) 3,4-dimethoxybenzenesulfinate?
The IUPAC name of (2,2-dimethylchromen-6-yl) 3,4-dimethoxybenzenesulfinate (CID 71081620) is (2,2-dimethylchromen-6-yl) 3,4-dimethoxybenzenesulfinate.
What is the SMILES notation for (2,2-dimethylchromen-6-yl) 3,4-dimethoxybenzenesulfinate?
The canonical SMILES for (2,2-dimethylchromen-6-yl) 3,4-dimethoxybenzenesulfinate is COc1ccc(S(=O)Oc2ccc3c(c2)C=CC(C)(C)O3)cc1OC.
What is the InChIKey of (2,2-dimethylchromen-6-yl) 3,4-dimethoxybenzenesulfinate?
The InChIKey is JKGNPTPYKFPPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5S/c1-19(2)10-9-13-11-14(5-7-16(13)23-19)24-25(20)15-6-8-17(21-3)18(12-15)22-4/h5-12H,1-4H3.
What are the key properties of (2,2-dimethylchromen-6-yl) 3,4-dimethoxybenzenesulfinate?
(2,2-dimethylchromen-6-yl) 3,4-dimethoxybenzenesulfinate has a molecular weight of 360.43 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethylchromen-6-yl) 3,4-dimethoxybenzenesulfinate is sourced from PubChem (CID 71081620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).