[7-(4-chlorophenyl)sulfinyl-4-(1-iodohexoxy)-2,3-dimethoxynaphthalen-1-yl] acetate

C26H28ClIO6S — CID 23038502

IUPAC[7-(4-chlorophenyl)sulfinyl-4-(1-iodohexoxy)-2,3-dimethoxynaphthalen-1-yl] acetate
SMILESCCCCCC(I)Oc1c(OC)c(OC)c(OC(C)=O)c2cc(S(=O)c3ccc(Cl)cc3)ccc12
InChIInChI=1S/C26H28ClIO6S/c1-5-6-7-8-22(28)34-23-20-14-13-19(35(30)18-11-9-17(27)10-12-18)15-21(20)24(33-16(2)29)26(32-4)25(23)31-3/h9-15,22H,5-8H2,1-4H3
InChIKeyHYZGLSXKECGTBC-UHFFFAOYSA-N
MW630.93 g/mol
LogP7.32
Rot. Bonds11

About [7-(4-chlorophenyl)sulfinyl-4-(1-iodohexoxy)-2,3-dimethoxynaphthalen-1-yl] acetate

[7-(4-chlorophenyl)sulfinyl-4-(1-iodohexoxy)-2,3-dimethoxynaphthalen-1-yl] acetate (PubChem CID 23038502) has the molecular formula C26H28ClIO6S and a molecular weight of 630.93 g/mol. Its IUPAC name is [7-(4-chlorophenyl)sulfinyl-4-(1-iodohexoxy)-2,3-dimethoxynaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[7-(4-chlorophenyl)sulfinyl-4-(1-iodohexoxy)-2,3-dimethoxynaphthalen-1-yl] acetate
PubChem CID23038502
Molecular FormulaC26H28ClIO6S
Molecular Weight630.93 g/mol
Exact Mass630.03
IUPAC Name[7-(4-chlorophenyl)sulfinyl-4-(1-iodohexoxy)-2,3-dimethoxynaphthalen-1-yl] acetate
SMILESCCCCCC(I)Oc1c(OC)c(OC)c(OC(C)=O)c2cc(S(=O)c3ccc(Cl)cc3)ccc12
InChIInChI=1S/C26H28ClIO6S/c1-5-6-7-8-22(28)34-23-20-14-13-19(35(30)18-11-9-17(27)10-12-18)15-21(20)24(33-16(2)29)26(32-4)25(23)31-3/h9-15,22H,5-8H2,1-4H3
InChIKeyHYZGLSXKECGTBC-UHFFFAOYSA-N
XLogP7.32
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.93
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-(4-chlorophenyl)sulfinyl-4-(1-iodohexoxy)-2,3-dimethoxynaphthalen-1-yl] acetate?
The IUPAC name of [7-(4-chlorophenyl)sulfinyl-4-(1-iodohexoxy)-2,3-dimethoxynaphthalen-1-yl] acetate (CID 23038502) is [7-(4-chlorophenyl)sulfinyl-4-(1-iodohexoxy)-2,3-dimethoxynaphthalen-1-yl] acetate.
What is the SMILES notation for [7-(4-chlorophenyl)sulfinyl-4-(1-iodohexoxy)-2,3-dimethoxynaphthalen-1-yl] acetate?
The canonical SMILES for [7-(4-chlorophenyl)sulfinyl-4-(1-iodohexoxy)-2,3-dimethoxynaphthalen-1-yl] acetate is CCCCCC(I)Oc1c(OC)c(OC)c(OC(C)=O)c2cc(S(=O)c3ccc(Cl)cc3)ccc12.
What is the InChIKey of [7-(4-chlorophenyl)sulfinyl-4-(1-iodohexoxy)-2,3-dimethoxynaphthalen-1-yl] acetate?
The InChIKey is HYZGLSXKECGTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClIO6S/c1-5-6-7-8-22(28)34-23-20-14-13-19(35(30)18-11-9-17(27)10-12-18)15-21(20)24(33-16(2)29)26(32-4)25(23)31-3/h9-15,22H,5-8H2,1-4H3.
What are the key properties of [7-(4-chlorophenyl)sulfinyl-4-(1-iodohexoxy)-2,3-dimethoxynaphthalen-1-yl] acetate?
[7-(4-chlorophenyl)sulfinyl-4-(1-iodohexoxy)-2,3-dimethoxynaphthalen-1-yl] acetate has a molecular weight of 630.93 g/mol, XLogP of 7.32, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-chlorophenyl)sulfinyl-4-(1-iodohexoxy)-2,3-dimethoxynaphthalen-1-yl] acetate is sourced from PubChem (CID 23038502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).