sodium 1-benzothiophene-2-carbonyl naphthalen-2-yl phosphate

C19H12NaO5PS — CID 23670013

IUPACsodium 1-benzothiophene-2-carbonyl naphthalen-2-yl phosphate
SMILESO=C(OP(=O)([O-])Oc1ccc2ccccc2c1)c1cc2ccccc2s1.[Na+]
InChIInChI=1S/C19H13O5PS.Na/c20-19(18-12-15-7-3-4-8-17(15)26-18)24-25(21,22)23-16-10-9-13-5-1-2-6-14(13)11-16;/h1-12H,(H,21,22);/q;+1/p-1
InChIKeyXJTVASXPQZUZQB-UHFFFAOYSA-M
MW406.33 g/mol
LogP1.76
Rot. Bonds4

About sodium 1-benzothiophene-2-carbonyl naphthalen-2-yl phosphate

sodium 1-benzothiophene-2-carbonyl naphthalen-2-yl phosphate (PubChem CID 23670013) has the molecular formula C19H12NaO5PS and a molecular weight of 406.33 g/mol. Its IUPAC name is sodium 1-benzothiophene-2-carbonyl naphthalen-2-yl phosphate.

Molecular Properties

Compound Namesodium 1-benzothiophene-2-carbonyl naphthalen-2-yl phosphate
PubChem CID23670013
Molecular FormulaC19H12NaO5PS
Molecular Weight406.33 g/mol
Exact Mass406.00
IUPAC Namesodium 1-benzothiophene-2-carbonyl naphthalen-2-yl phosphate
SMILESO=C(OP(=O)([O-])Oc1ccc2ccccc2c1)c1cc2ccccc2s1.[Na+]
InChIInChI=1S/C19H13O5PS.Na/c20-19(18-12-15-7-3-4-8-17(15)26-18)24-25(21,22)23-16-10-9-13-5-1-2-6-14(13)11-16;/h1-12H,(H,21,22);/q;+1/p-1
InChIKeyXJTVASXPQZUZQB-UHFFFAOYSA-M
XLogP1.76
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.33
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 1-benzothiophene-2-carbonyl naphthalen-2-yl phosphate?
The IUPAC name of sodium 1-benzothiophene-2-carbonyl naphthalen-2-yl phosphate (CID 23670013) is sodium 1-benzothiophene-2-carbonyl naphthalen-2-yl phosphate.
What is the SMILES notation for sodium 1-benzothiophene-2-carbonyl naphthalen-2-yl phosphate?
The canonical SMILES for sodium 1-benzothiophene-2-carbonyl naphthalen-2-yl phosphate is O=C(OP(=O)([O-])Oc1ccc2ccccc2c1)c1cc2ccccc2s1.[Na+].
What is the InChIKey of sodium 1-benzothiophene-2-carbonyl naphthalen-2-yl phosphate?
The InChIKey is XJTVASXPQZUZQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H13O5PS.Na/c20-19(18-12-15-7-3-4-8-17(15)26-18)24-25(21,22)23-16-10-9-13-5-1-2-6-14(13)11-16;/h1-12H,(H,21,22);/q;+1/p-1.
What are the key properties of sodium 1-benzothiophene-2-carbonyl naphthalen-2-yl phosphate?
sodium 1-benzothiophene-2-carbonyl naphthalen-2-yl phosphate has a molecular weight of 406.33 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-benzothiophene-2-carbonyl naphthalen-2-yl phosphate is sourced from PubChem (CID 23670013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).