4-[2-(3H-indene-5-carbonyloxy)ethoxy]-2-iodobenzenesulfonic acid

C18H15IO6S — CID 177265965

IUPAC4-[2-(3H-indene-5-carbonyloxy)ethoxy]-2-iodobenzenesulfonic acid
SMILESO=C(OCCOc1ccc(S(=O)(=O)O)c(I)c1)c1ccc2c(c1)CC=C2
InChIInChI=1S/C18H15IO6S/c19-16-11-15(6-7-17(16)26(21,22)23)24-8-9-25-18(20)14-5-4-12-2-1-3-13(12)10-14/h1-2,4-7,10-11H,3,8-9H2,(H,21,22,23)
InChIKeyQLVXHOTVLXAGLW-UHFFFAOYSA-N
MW486.28 g/mol
LogP3.34
Rot. Bonds6

About 4-[2-(3H-indene-5-carbonyloxy)ethoxy]-2-iodobenzenesulfonic acid

4-[2-(3H-indene-5-carbonyloxy)ethoxy]-2-iodobenzenesulfonic acid (PubChem CID 177265965) has the molecular formula C18H15IO6S and a molecular weight of 486.28 g/mol. Its IUPAC name is 4-[2-(3H-indene-5-carbonyloxy)ethoxy]-2-iodobenzenesulfonic acid.

Molecular Properties

Compound Name4-[2-(3H-indene-5-carbonyloxy)ethoxy]-2-iodobenzenesulfonic acid
PubChem CID177265965
Molecular FormulaC18H15IO6S
Molecular Weight486.28 g/mol
Exact Mass485.96
IUPAC Name4-[2-(3H-indene-5-carbonyloxy)ethoxy]-2-iodobenzenesulfonic acid
SMILESO=C(OCCOc1ccc(S(=O)(=O)O)c(I)c1)c1ccc2c(c1)CC=C2
InChIInChI=1S/C18H15IO6S/c19-16-11-15(6-7-17(16)26(21,22)23)24-8-9-25-18(20)14-5-4-12-2-1-3-13(12)10-14/h1-2,4-7,10-11H,3,8-9H2,(H,21,22,23)
InChIKeyQLVXHOTVLXAGLW-UHFFFAOYSA-N
XLogP3.34
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.28
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethoxy)ethyl 6-[2-[6-[2-(2-methoxyethoxy)ethoxycarbonyl]naphthalen-2-yl]oxyethoxy]naphthalene-2-carboxylate
CID 143968517
2-(4-sulfamoylphenoxy)ethyl 4-iodobenzoate
CID 34125400
propyl 7-heptoxy-9H-fluorene-2-carboxylate
CID 69416296
2-hydroxy-4-[2-[16-[2-(3-iodo-4-sulfophenoxy)ethoxycarbonyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaene-15-carbonyl]oxyethoxy]benzoic acid
CID 176750846
2-(4-ethoxyphenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate
CID 2620240
4-[2-[16-[2-(3-iodo-4-sulfonatophenoxy)ethoxycarbonyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaene-15-carbonyl]oxyethoxy]benzoate
CID 176750824
2-(4-ethoxyphenoxy)ethyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 17483624
2-(4-ethoxyphenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 4316731
2-(3-chlorophenoxy)ethyl 3-(cyclopropylsulfamoyl)benzoate
CID 55475628
6-methoxy-1H-indene
CID 22155588
2-(3-chlorophenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 16528571
2-(3-chlorophenoxy)ethyl 4-(2-amino-2-oxoethoxy)benzoate
CID 18092671

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3H-indene-5-carbonyloxy)ethoxy]-2-iodobenzenesulfonic acid?
The IUPAC name of 4-[2-(3H-indene-5-carbonyloxy)ethoxy]-2-iodobenzenesulfonic acid (CID 177265965) is 4-[2-(3H-indene-5-carbonyloxy)ethoxy]-2-iodobenzenesulfonic acid.
What is the SMILES notation for 4-[2-(3H-indene-5-carbonyloxy)ethoxy]-2-iodobenzenesulfonic acid?
The canonical SMILES for 4-[2-(3H-indene-5-carbonyloxy)ethoxy]-2-iodobenzenesulfonic acid is O=C(OCCOc1ccc(S(=O)(=O)O)c(I)c1)c1ccc2c(c1)CC=C2.
What is the InChIKey of 4-[2-(3H-indene-5-carbonyloxy)ethoxy]-2-iodobenzenesulfonic acid?
The InChIKey is QLVXHOTVLXAGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15IO6S/c19-16-11-15(6-7-17(16)26(21,22)23)24-8-9-25-18(20)14-5-4-12-2-1-3-13(12)10-14/h1-2,4-7,10-11H,3,8-9H2,(H,21,22,23).
What are the key properties of 4-[2-(3H-indene-5-carbonyloxy)ethoxy]-2-iodobenzenesulfonic acid?
4-[2-(3H-indene-5-carbonyloxy)ethoxy]-2-iodobenzenesulfonic acid has a molecular weight of 486.28 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3H-indene-5-carbonyloxy)ethoxy]-2-iodobenzenesulfonic acid is sourced from PubChem (CID 177265965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).