(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

Ethyl 2-thenoate
CID 76052
2,5-Thiophenedicarboxylic acid, 2,5-dimethyl ester
CID 598246
5-(Methoxycarbonyl)thiophene-2-carboxylic acid
CID 818352
Butyl 2-thenoate
CID 91997
2-Thiophenecarboxylic acid, propyl ester
CID 573763
Tert-butyl 5-formylthiophene-2-carboxylate
CID 21473735
Thiophene-2,5-dicarboxylic acid mono tert butylester
CID 28309104
4-Fluoropentyl thiophene-2-carboxylate
CID 138725768
Butyl 5-methylthiophene-2-carboxylate
CID 268909
Isopropyl 2-thiophenecarboxylate
CID 573764
Methyl 5-methyl-2-thiophenecarboxylate
CID 580756
Ethyl 5-methyl-2-thiophenecarboxylate
CID 11019293

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).