[(2-methylbenzo[e][1]benzofuran-1-yl)amino] octane-1-sulfonate

C21H27NO4S — CID 123835156

IUPAC[(2-methylbenzo[e][1]benzofuran-1-yl)amino] octane-1-sulfonate
SMILESCCCCCCCCS(=O)(=O)ONc1c(C)oc2ccc3ccccc3c12
InChIInChI=1S/C21H27NO4S/c1-3-4-5-6-7-10-15-27(23,24)26-22-21-16(2)25-19-14-13-17-11-8-9-12-18(17)20(19)21/h8-9,11-14,22H,3-7,10,15H2,1-2H3
InChIKeyBLQLLAXAUMOPSB-UHFFFAOYSA-N
MW389.52 g/mol
LogP5.93
Rot. Bonds10

About [(2-methylbenzo[e][1]benzofuran-1-yl)amino] octane-1-sulfonate

[(2-methylbenzo[e][1]benzofuran-1-yl)amino] octane-1-sulfonate (PubChem CID 123835156) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is [(2-methylbenzo[e][1]benzofuran-1-yl)amino] octane-1-sulfonate.

Molecular Properties

Compound Name[(2-methylbenzo[e][1]benzofuran-1-yl)amino] octane-1-sulfonate
PubChem CID123835156
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Name[(2-methylbenzo[e][1]benzofuran-1-yl)amino] octane-1-sulfonate
SMILESCCCCCCCCS(=O)(=O)ONc1c(C)oc2ccc3ccccc3c12
InChIInChI=1S/C21H27NO4S/c1-3-4-5-6-7-10-15-27(23,24)26-22-21-16(2)25-19-14-13-17-11-8-9-12-18(17)20(19)21/h8-9,11-14,22H,3-7,10,15H2,1-2H3
InChIKeyBLQLLAXAUMOPSB-UHFFFAOYSA-N
XLogP5.93
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

naphthalen-1-yl pentadecane-1-sulfonate
CID 87678108
calcium;hydride;naphthalen-1-yl dodecane-1-sulfonate
CID 174591731
[(2-carbamoylnaphthalene-1-carbonyl)amino] pentane-1-sulfonate
CID 174926939
naphthalen-1-yl pentane-1-sulfonate;neodymium
CID 174595330
heptane;phenanthrene
CID 157482146
2-methyl-1-methylsulfinylbenzo[e][1]benzofuran
CID 86100625
phenyl dodecane-1-sulfonate;titanium
CID 174899934
(naphthalen-2-ylamino) ethanesulfonate
CID 174493691
decane-1-sulfonic acid;1,2-diphenylhydrazine
CID 161360393
dioctyl naphthalene-1,2-disulfonate
CID 154410963
tetracosyl naphthalene-1-sulfonate
CID 158617627
2-heptoxynaphthalene-1-carbaldehyde
CID 43505602

Frequently Asked Questions

What is the IUPAC name of [(2-methylbenzo[e][1]benzofuran-1-yl)amino] octane-1-sulfonate?
The IUPAC name of [(2-methylbenzo[e][1]benzofuran-1-yl)amino] octane-1-sulfonate (CID 123835156) is [(2-methylbenzo[e][1]benzofuran-1-yl)amino] octane-1-sulfonate.
What is the SMILES notation for [(2-methylbenzo[e][1]benzofuran-1-yl)amino] octane-1-sulfonate?
The canonical SMILES for [(2-methylbenzo[e][1]benzofuran-1-yl)amino] octane-1-sulfonate is CCCCCCCCS(=O)(=O)ONc1c(C)oc2ccc3ccccc3c12.
What is the InChIKey of [(2-methylbenzo[e][1]benzofuran-1-yl)amino] octane-1-sulfonate?
The InChIKey is BLQLLAXAUMOPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-3-4-5-6-7-10-15-27(23,24)26-22-21-16(2)25-19-14-13-17-11-8-9-12-18(17)20(19)21/h8-9,11-14,22H,3-7,10,15H2,1-2H3.
What are the key properties of [(2-methylbenzo[e][1]benzofuran-1-yl)amino] octane-1-sulfonate?
[(2-methylbenzo[e][1]benzofuran-1-yl)amino] octane-1-sulfonate has a molecular weight of 389.52 g/mol, XLogP of 5.93, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylbenzo[e][1]benzofuran-1-yl)amino] octane-1-sulfonate is sourced from PubChem (CID 123835156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).