5-chlorothiophene-2-carboxylic acid;naphthalen-2-yl dihydrogen phosphate

C15H12ClO6PS — CID 70198602

IUPAC5-chlorothiophene-2-carboxylic acid;naphthalen-2-yl dihydrogen phosphate
SMILESO=C(O)c1ccc(Cl)s1.O=P(O)(O)Oc1ccc2ccccc2c1
InChIInChI=1S/C10H9O4P.C5H3ClO2S/c11-15(12,13)14-10-6-5-8-3-1-2-4-9(8)7-10;6-4-2-1-3(9-4)5(7)8/h1-7H,(H2,11,12,13);1-2H,(H,7,8)
InChIKeyAINZXZRJEQMRKE-UHFFFAOYSA-N
MW386.75 g/mol
LogP4.41
Rot. Bonds3

About 5-chlorothiophene-2-carboxylic acid;naphthalen-2-yl dihydrogen phosphate

5-chlorothiophene-2-carboxylic acid;naphthalen-2-yl dihydrogen phosphate (PubChem CID 70198602) has the molecular formula C15H12ClO6PS and a molecular weight of 386.75 g/mol. Its IUPAC name is 5-chlorothiophene-2-carboxylic acid;naphthalen-2-yl dihydrogen phosphate.

Molecular Properties

Compound Name5-chlorothiophene-2-carboxylic acid;naphthalen-2-yl dihydrogen phosphate
PubChem CID70198602
Molecular FormulaC15H12ClO6PS
Molecular Weight386.75 g/mol
Exact Mass385.98
IUPAC Name5-chlorothiophene-2-carboxylic acid;naphthalen-2-yl dihydrogen phosphate
SMILESO=C(O)c1ccc(Cl)s1.O=P(O)(O)Oc1ccc2ccccc2c1
InChIInChI=1S/C10H9O4P.C5H3ClO2S/c11-15(12,13)14-10-6-5-8-3-1-2-4-9(8)7-10;6-4-2-1-3(9-4)5(7)8/h1-7H,(H2,11,12,13);1-2H,(H,7,8)
InChIKeyAINZXZRJEQMRKE-UHFFFAOYSA-N
XLogP4.41
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.75
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chlorothiophene-2-carboxylic acid;naphthalen-2-yl dihydrogen phosphate?
The IUPAC name of 5-chlorothiophene-2-carboxylic acid;naphthalen-2-yl dihydrogen phosphate (CID 70198602) is 5-chlorothiophene-2-carboxylic acid;naphthalen-2-yl dihydrogen phosphate.
What is the SMILES notation for 5-chlorothiophene-2-carboxylic acid;naphthalen-2-yl dihydrogen phosphate?
The canonical SMILES for 5-chlorothiophene-2-carboxylic acid;naphthalen-2-yl dihydrogen phosphate is O=C(O)c1ccc(Cl)s1.O=P(O)(O)Oc1ccc2ccccc2c1.
What is the InChIKey of 5-chlorothiophene-2-carboxylic acid;naphthalen-2-yl dihydrogen phosphate?
The InChIKey is AINZXZRJEQMRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9O4P.C5H3ClO2S/c11-15(12,13)14-10-6-5-8-3-1-2-4-9(8)7-10;6-4-2-1-3(9-4)5(7)8/h1-7H,(H2,11,12,13);1-2H,(H,7,8).
What are the key properties of 5-chlorothiophene-2-carboxylic acid;naphthalen-2-yl dihydrogen phosphate?
5-chlorothiophene-2-carboxylic acid;naphthalen-2-yl dihydrogen phosphate has a molecular weight of 386.75 g/mol, XLogP of 4.41, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chlorothiophene-2-carboxylic acid;naphthalen-2-yl dihydrogen phosphate is sourced from PubChem (CID 70198602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).