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

C23H37NO7S2 — CID 70575120

IUPAC2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one;morpholine
SMILESC1COCCN1.CCCC1(C)Oc2ccccc2C(CCS(C)(=O)=O)(CCS(C)(=O)=O)C1=O
InChIInChI=1S/C19H28O6S2.C4H9NO/c1-5-10-18(2)17(20)19(11-13-26(3,21)22,12-14-27(4,23)24)15-8-6-7-9-16(15)25-18;1-3-6-4-2-5-1/h6-9H,5,10-14H2,1-4H3;5H,1-4H2
InChIKeyROBDNCNKKYYOBT-UHFFFAOYSA-N
MW503.68 g/mol
LogP1.92
Rot. Bonds8

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

2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one;morpholine (PubChem CID 70575120) has the molecular formula C23H37NO7S2 and a molecular weight of 503.68 g/mol. Its IUPAC name is 2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one;morpholine.

Molecular Properties

Compound Name2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one;morpholine
PubChem CID70575120
Molecular FormulaC23H37NO7S2
Molecular Weight503.68 g/mol
Exact Mass503.20
IUPAC Name2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one;morpholine
SMILESC1COCCN1.CCCC1(C)Oc2ccccc2C(CCS(C)(=O)=O)(CCS(C)(=O)=O)C1=O
InChIInChI=1S/C19H28O6S2.C4H9NO/c1-5-10-18(2)17(20)19(11-13-26(3,21)22,12-14-27(4,23)24)15-8-6-7-9-16(15)25-18;1-3-6-4-2-5-1/h6-9H,5,10-14H2,1-4H3;5H,1-4H2
InChIKeyROBDNCNKKYYOBT-UHFFFAOYSA-N
XLogP1.92
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.68
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one;morpholine?
The IUPAC name of 2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one;morpholine (CID 70575120) is 2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one;morpholine.
What is the SMILES notation for 2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one;morpholine?
The canonical SMILES for 2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one;morpholine is C1COCCN1.CCCC1(C)Oc2ccccc2C(CCS(C)(=O)=O)(CCS(C)(=O)=O)C1=O.
What is the InChIKey of 2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one;morpholine?
The InChIKey is ROBDNCNKKYYOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O6S2.C4H9NO/c1-5-10-18(2)17(20)19(11-13-26(3,21)22,12-14-27(4,23)24)15-8-6-7-9-16(15)25-18;1-3-6-4-2-5-1/h6-9H,5,10-14H2,1-4H3;5H,1-4H2.
What are the key properties of 2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one;morpholine?
2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one;morpholine has a molecular weight of 503.68 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one;morpholine is sourced from PubChem (CID 70575120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).