ethyl 2-(4-cyclopropylsulfonylphenyl)-2-(1-methoxypentan-3-yloxy)acetate

C19H28O6S — CID 123321770

IUPACethyl 2-(4-cyclopropylsulfonylphenyl)-2-(1-methoxypentan-3-yloxy)acetate
SMILESCCOC(=O)C(OC(CC)CCOC)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C19H28O6S/c1-4-15(12-13-23-3)25-18(19(20)24-5-2)14-6-8-16(9-7-14)26(21,22)17-10-11-17/h6-9,15,17-18H,4-5,10-13H2,1-3H3
InChIKeyIAWXCPSUBODTBB-UHFFFAOYSA-N
MW384.49 g/mol
LogP3.06
Rot. Bonds11

About ethyl 2-(4-cyclopropylsulfonylphenyl)-2-(1-methoxypentan-3-yloxy)acetate

ethyl 2-(4-cyclopropylsulfonylphenyl)-2-(1-methoxypentan-3-yloxy)acetate (PubChem CID 123321770) has the molecular formula C19H28O6S and a molecular weight of 384.49 g/mol. Its IUPAC name is ethyl 2-(4-cyclopropylsulfonylphenyl)-2-(1-methoxypentan-3-yloxy)acetate.

Molecular Properties

Compound Nameethyl 2-(4-cyclopropylsulfonylphenyl)-2-(1-methoxypentan-3-yloxy)acetate
PubChem CID123321770
Molecular FormulaC19H28O6S
Molecular Weight384.49 g/mol
Exact Mass384.16
IUPAC Nameethyl 2-(4-cyclopropylsulfonylphenyl)-2-(1-methoxypentan-3-yloxy)acetate
SMILESCCOC(=O)C(OC(CC)CCOC)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C19H28O6S/c1-4-15(12-13-23-3)25-18(19(20)24-5-2)14-6-8-16(9-7-14)26(21,22)17-10-11-17/h6-9,15,17-18H,4-5,10-13H2,1-3H3
InChIKeyIAWXCPSUBODTBB-UHFFFAOYSA-N
XLogP3.06
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-cyclopropylsulfonylphenyl)-2-(1-methoxypentan-3-yloxy)acetate?
The IUPAC name of ethyl 2-(4-cyclopropylsulfonylphenyl)-2-(1-methoxypentan-3-yloxy)acetate (CID 123321770) is ethyl 2-(4-cyclopropylsulfonylphenyl)-2-(1-methoxypentan-3-yloxy)acetate.
What is the SMILES notation for ethyl 2-(4-cyclopropylsulfonylphenyl)-2-(1-methoxypentan-3-yloxy)acetate?
The canonical SMILES for ethyl 2-(4-cyclopropylsulfonylphenyl)-2-(1-methoxypentan-3-yloxy)acetate is CCOC(=O)C(OC(CC)CCOC)c1ccc(S(=O)(=O)C2CC2)cc1.
What is the InChIKey of ethyl 2-(4-cyclopropylsulfonylphenyl)-2-(1-methoxypentan-3-yloxy)acetate?
The InChIKey is IAWXCPSUBODTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O6S/c1-4-15(12-13-23-3)25-18(19(20)24-5-2)14-6-8-16(9-7-14)26(21,22)17-10-11-17/h6-9,15,17-18H,4-5,10-13H2,1-3H3.
What are the key properties of ethyl 2-(4-cyclopropylsulfonylphenyl)-2-(1-methoxypentan-3-yloxy)acetate?
ethyl 2-(4-cyclopropylsulfonylphenyl)-2-(1-methoxypentan-3-yloxy)acetate has a molecular weight of 384.49 g/mol, XLogP of 3.06, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyclopropylsulfonylphenyl)-2-(1-methoxypentan-3-yloxy)acetate is sourced from PubChem (CID 123321770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).