(5-ethoxycarbonylthiophen-2-yl)methylphosphonic acid

C8H11O5PS — CID 22992397

IUPAC(5-ethoxycarbonylthiophen-2-yl)methylphosphonic acid
SMILESCCOC(=O)c1ccc(CP(=O)(O)O)s1
InChIInChI=1S/C8H11O5PS/c1-2-13-8(9)7-4-3-6(15-7)5-14(10,11)12/h3-4H,2,5H2,1H3,(H2,10,11,12)
InChIKeyPLBNNGQRNFVEKZ-UHFFFAOYSA-N
MW250.21 g/mol
LogP1.60
Rot. Bonds4

About (5-ethoxycarbonylthiophen-2-yl)methylphosphonic acid

(5-ethoxycarbonylthiophen-2-yl)methylphosphonic acid (PubChem CID 22992397) has the molecular formula C8H11O5PS and a molecular weight of 250.21 g/mol. Its IUPAC name is (5-ethoxycarbonylthiophen-2-yl)methylphosphonic acid.

Molecular Properties

Compound Name(5-ethoxycarbonylthiophen-2-yl)methylphosphonic acid
PubChem CID22992397
Molecular FormulaC8H11O5PS
Molecular Weight250.21 g/mol
Exact Mass250.01
IUPAC Name(5-ethoxycarbonylthiophen-2-yl)methylphosphonic acid
SMILESCCOC(=O)c1ccc(CP(=O)(O)O)s1
InChIInChI=1S/C8H11O5PS/c1-2-13-8(9)7-4-3-6(15-7)5-14(10,11)12/h3-4H,2,5H2,1H3,(H2,10,11,12)
InChIKeyPLBNNGQRNFVEKZ-UHFFFAOYSA-N
XLogP1.60
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-ethoxycarbonylthiophen-2-yl)ethanethioic S-acid
CID 57468309
(5-ethoxycarbonylthiophen-2-yl)methanesulfinic acid
CID 174550421
(5-ethoxycarbonylthiophen-2-yl)methoxy-hydroxy-oxophosphanium
CID 70003605
ethyl 5-hexylthiophene-2-carboxylate
CID 142697334
ethyl 5-(8-hydroxyoctyl)thiophene-2-carboxylate
CID 67485458
ethyl 5-(3-diethoxyphosphoryl-3,3-dimethoxypropyl)thiophene-2-carboxylate
CID 57000724
ethyl 5-(3,3-dimethylbutanoyl)thiophene-2-carboxylate
CID 146010380
ethyl 5-(5-hydroxy-4-methylpentyl)thiophene-2-carboxylate
CID 67485049
ethyl 5-hydrazinylthiophene-2-carboxylate;hydrochloride
CID 14219735
ethyl 5-(2-chloropropanoyl)thiophene-2-carboxylate
CID 146010362
ethyl 5-[(E)-but-2-enoyl]thiophene-2-carboxylate
CID 146010349
ethane;ethyl 5-(1-hydroxyethyl)thiophene-2-carboxylate
CID 143276206

Frequently Asked Questions

What is the IUPAC name of (5-ethoxycarbonylthiophen-2-yl)methylphosphonic acid?
The IUPAC name of (5-ethoxycarbonylthiophen-2-yl)methylphosphonic acid (CID 22992397) is (5-ethoxycarbonylthiophen-2-yl)methylphosphonic acid.
What is the SMILES notation for (5-ethoxycarbonylthiophen-2-yl)methylphosphonic acid?
The canonical SMILES for (5-ethoxycarbonylthiophen-2-yl)methylphosphonic acid is CCOC(=O)c1ccc(CP(=O)(O)O)s1.
What is the InChIKey of (5-ethoxycarbonylthiophen-2-yl)methylphosphonic acid?
The InChIKey is PLBNNGQRNFVEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11O5PS/c1-2-13-8(9)7-4-3-6(15-7)5-14(10,11)12/h3-4H,2,5H2,1H3,(H2,10,11,12).
What are the key properties of (5-ethoxycarbonylthiophen-2-yl)methylphosphonic acid?
(5-ethoxycarbonylthiophen-2-yl)methylphosphonic acid has a molecular weight of 250.21 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethoxycarbonylthiophen-2-yl)methylphosphonic acid is sourced from PubChem (CID 22992397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).