(7-methoxy-1-methyl-9H-carbazol-2-yl) naphthalene-2-sulfonate

C24H19NO4S — CID 126564913

IUPAC(7-methoxy-1-methyl-9H-carbazol-2-yl) naphthalene-2-sulfonate
SMILESCOc1ccc2c(c1)[nH]c1c(C)c(OS(=O)(=O)c3ccc4ccccc4c3)ccc12
InChIInChI=1S/C24H19NO4S/c1-15-23(12-11-21-20-10-8-18(28-2)14-22(20)25-24(15)21)29-30(26,27)19-9-7-16-5-3-4-6-17(16)13-19/h3-14,25H,1-2H3
InChIKeyPGWSFYLMPMBBCP-UHFFFAOYSA-N
MW417.49 g/mol
LogP5.56
Rot. Bonds4

About (7-methoxy-1-methyl-9H-carbazol-2-yl) naphthalene-2-sulfonate

(7-methoxy-1-methyl-9H-carbazol-2-yl) naphthalene-2-sulfonate (PubChem CID 126564913) has the molecular formula C24H19NO4S and a molecular weight of 417.49 g/mol. Its IUPAC name is (7-methoxy-1-methyl-9H-carbazol-2-yl) naphthalene-2-sulfonate.

Molecular Properties

Compound Name(7-methoxy-1-methyl-9H-carbazol-2-yl) naphthalene-2-sulfonate
PubChem CID126564913
Molecular FormulaC24H19NO4S
Molecular Weight417.49 g/mol
Exact Mass417.10
IUPAC Name(7-methoxy-1-methyl-9H-carbazol-2-yl) naphthalene-2-sulfonate
SMILESCOc1ccc2c(c1)[nH]c1c(C)c(OS(=O)(=O)c3ccc4ccccc4c3)ccc12
InChIInChI=1S/C24H19NO4S/c1-15-23(12-11-21-20-10-8-18(28-2)14-22(20)25-24(15)21)29-30(26,27)19-9-7-16-5-3-4-6-17(16)13-19/h3-14,25H,1-2H3
InChIKeyPGWSFYLMPMBBCP-UHFFFAOYSA-N
XLogP5.56
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.49
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-methoxy-1-methyl-9H-carbazol-2-yl) naphthalene-2-sulfonate?
The IUPAC name of (7-methoxy-1-methyl-9H-carbazol-2-yl) naphthalene-2-sulfonate (CID 126564913) is (7-methoxy-1-methyl-9H-carbazol-2-yl) naphthalene-2-sulfonate.
What is the SMILES notation for (7-methoxy-1-methyl-9H-carbazol-2-yl) naphthalene-2-sulfonate?
The canonical SMILES for (7-methoxy-1-methyl-9H-carbazol-2-yl) naphthalene-2-sulfonate is COc1ccc2c(c1)[nH]c1c(C)c(OS(=O)(=O)c3ccc4ccccc4c3)ccc12.
What is the InChIKey of (7-methoxy-1-methyl-9H-carbazol-2-yl) naphthalene-2-sulfonate?
The InChIKey is PGWSFYLMPMBBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO4S/c1-15-23(12-11-21-20-10-8-18(28-2)14-22(20)25-24(15)21)29-30(26,27)19-9-7-16-5-3-4-6-17(16)13-19/h3-14,25H,1-2H3.
What are the key properties of (7-methoxy-1-methyl-9H-carbazol-2-yl) naphthalene-2-sulfonate?
(7-methoxy-1-methyl-9H-carbazol-2-yl) naphthalene-2-sulfonate has a molecular weight of 417.49 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-1-methyl-9H-carbazol-2-yl) naphthalene-2-sulfonate is sourced from PubChem (CID 126564913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).