(1,3,8-triethylphenoxazin-10-yl) propane-1-sulfonate

C21H27NO4S — CID 19805944

IUPAC(1,3,8-triethylphenoxazin-10-yl) propane-1-sulfonate
SMILESCCCS(=O)(=O)ON1c2cc(CC)ccc2Oc2cc(CC)cc(CC)c21
InChIInChI=1S/C21H27NO4S/c1-5-11-27(23,24)26-22-18-13-15(6-2)9-10-19(18)25-20-14-16(7-3)12-17(8-4)21(20)22/h9-10,12-14H,5-8,11H2,1-4H3
InChIKeyZRNIBUCGQAPHER-UHFFFAOYSA-N
MW389.52 g/mol
LogP5.29
Rot. Bonds7

About (1,3,8-triethylphenoxazin-10-yl) propane-1-sulfonate

(1,3,8-triethylphenoxazin-10-yl) propane-1-sulfonate (PubChem CID 19805944) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is (1,3,8-triethylphenoxazin-10-yl) propane-1-sulfonate.

Molecular Properties

Compound Name(1,3,8-triethylphenoxazin-10-yl) propane-1-sulfonate
PubChem CID19805944
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Name(1,3,8-triethylphenoxazin-10-yl) propane-1-sulfonate
SMILESCCCS(=O)(=O)ON1c2cc(CC)ccc2Oc2cc(CC)cc(CC)c21
InChIInChI=1S/C21H27NO4S/c1-5-11-27(23,24)26-22-18-13-15(6-2)9-10-19(18)25-20-14-16(7-3)12-17(8-4)21(20)22/h9-10,12-14H,5-8,11H2,1-4H3
InChIKeyZRNIBUCGQAPHER-UHFFFAOYSA-N
XLogP5.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1,3,8-triethylphenoxazin-10-yl) propane-1-sulfonate?
The IUPAC name of (1,3,8-triethylphenoxazin-10-yl) propane-1-sulfonate (CID 19805944) is (1,3,8-triethylphenoxazin-10-yl) propane-1-sulfonate.
What is the SMILES notation for (1,3,8-triethylphenoxazin-10-yl) propane-1-sulfonate?
The canonical SMILES for (1,3,8-triethylphenoxazin-10-yl) propane-1-sulfonate is CCCS(=O)(=O)ON1c2cc(CC)ccc2Oc2cc(CC)cc(CC)c21.
What is the InChIKey of (1,3,8-triethylphenoxazin-10-yl) propane-1-sulfonate?
The InChIKey is ZRNIBUCGQAPHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-5-11-27(23,24)26-22-18-13-15(6-2)9-10-19(18)25-20-14-16(7-3)12-17(8-4)21(20)22/h9-10,12-14H,5-8,11H2,1-4H3.
What are the key properties of (1,3,8-triethylphenoxazin-10-yl) propane-1-sulfonate?
(1,3,8-triethylphenoxazin-10-yl) propane-1-sulfonate has a molecular weight of 389.52 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3,8-triethylphenoxazin-10-yl) propane-1-sulfonate is sourced from PubChem (CID 19805944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).