2-(2-formyl-6-methoxyphenyl)sulfanylacetic acid;7-methoxy-1-benzothiophene-2-carboxylic acid;phenoxybenzene

C32H28O8S2 — CID 158418818

IUPAC2-(2-formyl-6-methoxyphenyl)sulfanylacetic acid;7-methoxy-1-benzothiophene-2-carboxylic acid;phenoxybenzene
SMILESCOc1cccc(C=O)c1SCC(=O)O.COc1cccc2cc(C(=O)O)sc12.c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C12H10O.C10H10O4S.C10H8O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-14-8-4-2-3-7(5-11)10(8)15-6-9(12)13;1-13-7-4-2-3-6-5-8(10(11)12)14-9(6)7/h1-10H;2-5H,6H2,1H3,(H,12,13);2-5H,1H3,(H,11,12)
InChIKeyHAFUNODZDWNECZ-UHFFFAOYSA-N
MW604.70 g/mol
LogP7.77
Rot. Bonds9

About 2-(2-formyl-6-methoxyphenyl)sulfanylacetic acid;7-methoxy-1-benzothiophene-2-carboxylic acid;phenoxybenzene

2-(2-formyl-6-methoxyphenyl)sulfanylacetic acid;7-methoxy-1-benzothiophene-2-carboxylic acid;phenoxybenzene (PubChem CID 158418818) has the molecular formula C32H28O8S2 and a molecular weight of 604.70 g/mol. Its IUPAC name is 2-(2-formyl-6-methoxyphenyl)sulfanylacetic acid;7-methoxy-1-benzothiophene-2-carboxylic acid;phenoxybenzene.

Molecular Properties

Compound Name2-(2-formyl-6-methoxyphenyl)sulfanylacetic acid;7-methoxy-1-benzothiophene-2-carboxylic acid;phenoxybenzene
PubChem CID158418818
Molecular FormulaC32H28O8S2
Molecular Weight604.70 g/mol
Exact Mass604.12
IUPAC Name2-(2-formyl-6-methoxyphenyl)sulfanylacetic acid;7-methoxy-1-benzothiophene-2-carboxylic acid;phenoxybenzene
SMILESCOc1cccc(C=O)c1SCC(=O)O.COc1cccc2cc(C(=O)O)sc12.c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C12H10O.C10H10O4S.C10H8O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-14-8-4-2-3-7(5-11)10(8)15-6-9(12)13;1-13-7-4-2-3-6-5-8(10(11)12)14-9(6)7/h1-10H;2-5H,6H2,1H3,(H,12,13);2-5H,1H3,(H,11,12)
InChIKeyHAFUNODZDWNECZ-UHFFFAOYSA-N
XLogP7.77
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.70
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-formyl-6-methoxyphenyl)sulfanylacetic acid;7-methoxy-1-benzothiophene-2-carboxylic acid;phenoxybenzene?
The IUPAC name of 2-(2-formyl-6-methoxyphenyl)sulfanylacetic acid;7-methoxy-1-benzothiophene-2-carboxylic acid;phenoxybenzene (CID 158418818) is 2-(2-formyl-6-methoxyphenyl)sulfanylacetic acid;7-methoxy-1-benzothiophene-2-carboxylic acid;phenoxybenzene.
What is the SMILES notation for 2-(2-formyl-6-methoxyphenyl)sulfanylacetic acid;7-methoxy-1-benzothiophene-2-carboxylic acid;phenoxybenzene?
The canonical SMILES for 2-(2-formyl-6-methoxyphenyl)sulfanylacetic acid;7-methoxy-1-benzothiophene-2-carboxylic acid;phenoxybenzene is COc1cccc(C=O)c1SCC(=O)O.COc1cccc2cc(C(=O)O)sc12.c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-(2-formyl-6-methoxyphenyl)sulfanylacetic acid;7-methoxy-1-benzothiophene-2-carboxylic acid;phenoxybenzene?
The InChIKey is HAFUNODZDWNECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O.C10H10O4S.C10H8O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-14-8-4-2-3-7(5-11)10(8)15-6-9(12)13;1-13-7-4-2-3-6-5-8(10(11)12)14-9(6)7/h1-10H;2-5H,6H2,1H3,(H,12,13);2-5H,1H3,(H,11,12).
What are the key properties of 2-(2-formyl-6-methoxyphenyl)sulfanylacetic acid;7-methoxy-1-benzothiophene-2-carboxylic acid;phenoxybenzene?
2-(2-formyl-6-methoxyphenyl)sulfanylacetic acid;7-methoxy-1-benzothiophene-2-carboxylic acid;phenoxybenzene has a molecular weight of 604.70 g/mol, XLogP of 7.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-formyl-6-methoxyphenyl)sulfanylacetic acid;7-methoxy-1-benzothiophene-2-carboxylic acid;phenoxybenzene is sourced from PubChem (CID 158418818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).