2-methyl-3,3-bis(2-methylsulfonylethyl)-2-propylchromen-4-one

C19H28O6S2 — CID 57024946

IUPAC2-methyl-3,3-bis(2-methylsulfonylethyl)-2-propylchromen-4-one
SMILESCCCC1(C)Oc2ccccc2C(=O)C1(CCS(C)(=O)=O)CCS(C)(=O)=O
InChIInChI=1S/C19H28O6S2/c1-5-10-18(2)19(11-13-26(3,21)22,12-14-27(4,23)24)17(20)15-8-6-7-9-16(15)25-18/h6-9H,5,10-14H2,1-4H3
InChIKeyHQIGBVSSLIDVBJ-UHFFFAOYSA-N
MW416.56 g/mol
LogP2.68
Rot. Bonds8

About 2-methyl-3,3-bis(2-methylsulfonylethyl)-2-propylchromen-4-one

2-methyl-3,3-bis(2-methylsulfonylethyl)-2-propylchromen-4-one (PubChem CID 57024946) has the molecular formula C19H28O6S2 and a molecular weight of 416.56 g/mol. Its IUPAC name is 2-methyl-3,3-bis(2-methylsulfonylethyl)-2-propylchromen-4-one.

Molecular Properties

Compound Name2-methyl-3,3-bis(2-methylsulfonylethyl)-2-propylchromen-4-one
PubChem CID57024946
Molecular FormulaC19H28O6S2
Molecular Weight416.56 g/mol
Exact Mass416.13
IUPAC Name2-methyl-3,3-bis(2-methylsulfonylethyl)-2-propylchromen-4-one
SMILESCCCC1(C)Oc2ccccc2C(=O)C1(CCS(C)(=O)=O)CCS(C)(=O)=O
InChIInChI=1S/C19H28O6S2/c1-5-10-18(2)19(11-13-26(3,21)22,12-14-27(4,23)24)17(20)15-8-6-7-9-16(15)25-18/h6-9H,5,10-14H2,1-4H3
InChIKeyHQIGBVSSLIDVBJ-UHFFFAOYSA-N
XLogP2.68
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,3-bis(2-methylsulfonylethyl)-2-propylchromen-4-one?
The IUPAC name of 2-methyl-3,3-bis(2-methylsulfonylethyl)-2-propylchromen-4-one (CID 57024946) is 2-methyl-3,3-bis(2-methylsulfonylethyl)-2-propylchromen-4-one.
What is the SMILES notation for 2-methyl-3,3-bis(2-methylsulfonylethyl)-2-propylchromen-4-one?
The canonical SMILES for 2-methyl-3,3-bis(2-methylsulfonylethyl)-2-propylchromen-4-one is CCCC1(C)Oc2ccccc2C(=O)C1(CCS(C)(=O)=O)CCS(C)(=O)=O.
What is the InChIKey of 2-methyl-3,3-bis(2-methylsulfonylethyl)-2-propylchromen-4-one?
The InChIKey is HQIGBVSSLIDVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O6S2/c1-5-10-18(2)19(11-13-26(3,21)22,12-14-27(4,23)24)17(20)15-8-6-7-9-16(15)25-18/h6-9H,5,10-14H2,1-4H3.
What are the key properties of 2-methyl-3,3-bis(2-methylsulfonylethyl)-2-propylchromen-4-one?
2-methyl-3,3-bis(2-methylsulfonylethyl)-2-propylchromen-4-one has a molecular weight of 416.56 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,3-bis(2-methylsulfonylethyl)-2-propylchromen-4-one is sourced from PubChem (CID 57024946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).