4-(3-methoxycarbonylthiophen-2-yl)butane-1-sulfonic acid

C10H14O5S2 — CID 58052946

IUPAC4-(3-methoxycarbonylthiophen-2-yl)butane-1-sulfonic acid
SMILESCOC(=O)c1ccsc1CCCCS(=O)(=O)O
InChIInChI=1S/C10H14O5S2/c1-15-10(11)8-5-6-16-9(8)4-2-3-7-17(12,13)14/h5-6H,2-4,7H2,1H3,(H,12,13,14)
InChIKeyLPWYHQFDAVXSQQ-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.75
Rot. Bonds6

About 4-(3-methoxycarbonylthiophen-2-yl)butane-1-sulfonic acid

4-(3-methoxycarbonylthiophen-2-yl)butane-1-sulfonic acid (PubChem CID 58052946) has the molecular formula C10H14O5S2 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-(3-methoxycarbonylthiophen-2-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(3-methoxycarbonylthiophen-2-yl)butane-1-sulfonic acid
PubChem CID58052946
Molecular FormulaC10H14O5S2
Molecular Weight278.35 g/mol
Exact Mass278.03
IUPAC Name4-(3-methoxycarbonylthiophen-2-yl)butane-1-sulfonic acid
SMILESCOC(=O)c1ccsc1CCCCS(=O)(=O)O
InChIInChI=1S/C10H14O5S2/c1-15-10(11)8-5-6-16-9(8)4-2-3-7-17(12,13)14/h5-6H,2-4,7H2,1H3,(H,12,13,14)
InChIKeyLPWYHQFDAVXSQQ-UHFFFAOYSA-N
XLogP1.75
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-ethylthiophene-3-carboxylate
CID 13099127
methyl 2-methylsulfonylthiophene-3-carboxylate
CID 166260160
methyl 2-acetylthiophene-3-carboxylate
CID 13447179
2-tetradecylthiophene-3-carboxylic acid
CID 67293637
2-(4-methoxycarbonylphenyl)ethanesulfonic acid
CID 46835733
methyl 2-[4-(4-methoxyphenyl)sulfonylbutanoylamino]thiophene-3-carboxylate
CID 41273904
2-propylthiophene-3-carboxylic acid
CID 131595068
methyl 3-(methylamino)thiophene-2-carboxylate
CID 19005896
methyl 3-(2-methoxyethylsulfonylamino)thiophene-2-carboxylate
CID 55014356
methyl 3-(trifluoromethylsulfonyloxy)thiophene-2-carboxylate
CID 11737832
3-[2,4-diiodo-6-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
CID 87148399
methyl 2-[(3-methoxy-2-methyl-3-oxopropyl)amino]thiophene-3-carboxylate
CID 82316810

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxycarbonylthiophen-2-yl)butane-1-sulfonic acid?
The IUPAC name of 4-(3-methoxycarbonylthiophen-2-yl)butane-1-sulfonic acid (CID 58052946) is 4-(3-methoxycarbonylthiophen-2-yl)butane-1-sulfonic acid.
What is the SMILES notation for 4-(3-methoxycarbonylthiophen-2-yl)butane-1-sulfonic acid?
The canonical SMILES for 4-(3-methoxycarbonylthiophen-2-yl)butane-1-sulfonic acid is COC(=O)c1ccsc1CCCCS(=O)(=O)O.
What is the InChIKey of 4-(3-methoxycarbonylthiophen-2-yl)butane-1-sulfonic acid?
The InChIKey is LPWYHQFDAVXSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5S2/c1-15-10(11)8-5-6-16-9(8)4-2-3-7-17(12,13)14/h5-6H,2-4,7H2,1H3,(H,12,13,14).
What are the key properties of 4-(3-methoxycarbonylthiophen-2-yl)butane-1-sulfonic acid?
4-(3-methoxycarbonylthiophen-2-yl)butane-1-sulfonic acid has a molecular weight of 278.35 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxycarbonylthiophen-2-yl)butane-1-sulfonic acid is sourced from PubChem (CID 58052946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).