[(2-methylbenzo[e][1]benzofuran-1-ylidene)amino] 4-methylbenzenesulfonate

C20H17NO4S — CID 121440907

IUPAC[(2-methylbenzo[e][1]benzofuran-1-ylidene)amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON=C2c3c(ccc4ccccc34)OC2C)cc1
InChIInChI=1S/C20H17NO4S/c1-13-7-10-16(11-8-13)26(22,23)25-21-20-14(2)24-18-12-9-15-5-3-4-6-17(15)19(18)20/h3-12,14H,1-2H3
InChIKeyJCBBCKHNTPNIIH-UHFFFAOYSA-N
MW367.43 g/mol
LogP4.04
Rot. Bonds3

About [(2-methylbenzo[e][1]benzofuran-1-ylidene)amino] 4-methylbenzenesulfonate

[(2-methylbenzo[e][1]benzofuran-1-ylidene)amino] 4-methylbenzenesulfonate (PubChem CID 121440907) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is [(2-methylbenzo[e][1]benzofuran-1-ylidene)amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2-methylbenzo[e][1]benzofuran-1-ylidene)amino] 4-methylbenzenesulfonate
PubChem CID121440907
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Name[(2-methylbenzo[e][1]benzofuran-1-ylidene)amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON=C2c3c(ccc4ccccc34)OC2C)cc1
InChIInChI=1S/C20H17NO4S/c1-13-7-10-16(11-8-13)26(22,23)25-21-20-14(2)24-18-12-9-15-5-3-4-6-17(15)19(18)20/h3-12,14H,1-2H3
InChIKeyJCBBCKHNTPNIIH-UHFFFAOYSA-N
XLogP4.04
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2-methylbenzo[e][1]benzofuran-1-ylidene)amino] 4-methylbenzenesulfonate?
The IUPAC name of [(2-methylbenzo[e][1]benzofuran-1-ylidene)amino] 4-methylbenzenesulfonate (CID 121440907) is [(2-methylbenzo[e][1]benzofuran-1-ylidene)amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2-methylbenzo[e][1]benzofuran-1-ylidene)amino] 4-methylbenzenesulfonate?
The canonical SMILES for [(2-methylbenzo[e][1]benzofuran-1-ylidene)amino] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ON=C2c3c(ccc4ccccc34)OC2C)cc1.
What is the InChIKey of [(2-methylbenzo[e][1]benzofuran-1-ylidene)amino] 4-methylbenzenesulfonate?
The InChIKey is JCBBCKHNTPNIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S/c1-13-7-10-16(11-8-13)26(22,23)25-21-20-14(2)24-18-12-9-15-5-3-4-6-17(15)19(18)20/h3-12,14H,1-2H3.
What are the key properties of [(2-methylbenzo[e][1]benzofuran-1-ylidene)amino] 4-methylbenzenesulfonate?
[(2-methylbenzo[e][1]benzofuran-1-ylidene)amino] 4-methylbenzenesulfonate has a molecular weight of 367.43 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylbenzo[e][1]benzofuran-1-ylidene)amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 121440907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).