(2,7-diethylphenoxazin-10-yl) propane-1-sulfonate

C19H23NO4S — CID 19806232

IUPAC(2,7-diethylphenoxazin-10-yl) propane-1-sulfonate
SMILESCCCS(=O)(=O)ON1c2ccc(CC)cc2Oc2ccc(CC)cc21
InChIInChI=1S/C19H23NO4S/c1-4-11-25(21,22)24-20-16-9-7-15(6-3)13-19(16)23-18-10-8-14(5-2)12-17(18)20/h7-10,12-13H,4-6,11H2,1-3H3
InChIKeyPIQOAORAGXVXNW-UHFFFAOYSA-N
MW361.46 g/mol
LogP4.73
Rot. Bonds6

About (2,7-diethylphenoxazin-10-yl) propane-1-sulfonate

(2,7-diethylphenoxazin-10-yl) propane-1-sulfonate (PubChem CID 19806232) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is (2,7-diethylphenoxazin-10-yl) propane-1-sulfonate.

Molecular Properties

Compound Name(2,7-diethylphenoxazin-10-yl) propane-1-sulfonate
PubChem CID19806232
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name(2,7-diethylphenoxazin-10-yl) propane-1-sulfonate
SMILESCCCS(=O)(=O)ON1c2ccc(CC)cc2Oc2ccc(CC)cc21
InChIInChI=1S/C19H23NO4S/c1-4-11-25(21,22)24-20-16-9-7-15(6-3)13-19(16)23-18-10-8-14(5-2)12-17(18)20/h7-10,12-13H,4-6,11H2,1-3H3
InChIKeyPIQOAORAGXVXNW-UHFFFAOYSA-N
XLogP4.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,7-diethylphenoxazin-10-yl) propane-1-sulfonate?
The IUPAC name of (2,7-diethylphenoxazin-10-yl) propane-1-sulfonate (CID 19806232) is (2,7-diethylphenoxazin-10-yl) propane-1-sulfonate.
What is the SMILES notation for (2,7-diethylphenoxazin-10-yl) propane-1-sulfonate?
The canonical SMILES for (2,7-diethylphenoxazin-10-yl) propane-1-sulfonate is CCCS(=O)(=O)ON1c2ccc(CC)cc2Oc2ccc(CC)cc21.
What is the InChIKey of (2,7-diethylphenoxazin-10-yl) propane-1-sulfonate?
The InChIKey is PIQOAORAGXVXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-4-11-25(21,22)24-20-16-9-7-15(6-3)13-19(16)23-18-10-8-14(5-2)12-17(18)20/h7-10,12-13H,4-6,11H2,1-3H3.
What are the key properties of (2,7-diethylphenoxazin-10-yl) propane-1-sulfonate?
(2,7-diethylphenoxazin-10-yl) propane-1-sulfonate has a molecular weight of 361.46 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,7-diethylphenoxazin-10-yl) propane-1-sulfonate is sourced from PubChem (CID 19806232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).