ethyl 2-[(4-chlorosulfonyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate;ethyl 2-[(4-sulfanyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate

C28H35ClO8S2 — CID 159577878

About ethyl 2-[(4-chlorosulfonyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate;ethyl 2-[(4-sulfanyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate

ethyl 2-[(4-chlorosulfonyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate;ethyl 2-[(4-sulfanyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate (PubChem CID 159577878) has the molecular formula C28H35ClO8S2 and a molecular weight of 599.17 g/mol. Its IUPAC name is ethyl 2-[(4-chlorosulfonyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate;ethyl 2-[(4-sulfanyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(4-chlorosulfonyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate;ethyl 2-[(4-sulfanyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate
• PubChem CID: 159577878
• Molecular Formula: C28H35ClO8S2
• Molecular Weight: 599.17 g/mol
• Exact Mass: 598.15
• IUPAC Name: ethyl 2-[(4-chlorosulfonyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate;ethyl 2-[(4-sulfanyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate
• SMILES: CCOC(=O)COc1ccc(S(=O)(=O)Cl)c2c1CCCC2.CCOC(=O)COc1ccc(S)c2c1CCCC2
• InChI: InChI=1S/C14H17ClO5S.C14H18O3S/c1-2-19-14(16)9-20-12-7-8-13(21(15,17)18)11-6-4-3-5-10(11)12;1-2-16-14(15)9-17-12-7-8-13(18)11-6-4-3-5-10(11)12/h7-8H,2-6,9H2,1H3;7-8,18H,2-6,9H2,1H3
• InChIKey: MIQGDIOGSBROSB-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 105.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.17
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chlorosulfonyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate;ethyl 2-[(4-sulfanyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate?

The IUPAC name of ethyl 2-[(4-chlorosulfonyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate;ethyl 2-[(4-sulfanyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate (CID 159577878) is ethyl 2-[(4-chlorosulfonyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate;ethyl 2-[(4-sulfanyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate.

What is the SMILES notation for ethyl 2-[(4-chlorosulfonyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate;ethyl 2-[(4-sulfanyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate?

The canonical SMILES for ethyl 2-[(4-chlorosulfonyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate;ethyl 2-[(4-sulfanyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate is CCOC(=O)COc1ccc(S(=O)(=O)Cl)c2c1CCCC2.CCOC(=O)COc1ccc(S)c2c1CCCC2.

What is the InChIKey of ethyl 2-[(4-chlorosulfonyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate;ethyl 2-[(4-sulfanyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate?

The InChIKey is MIQGDIOGSBROSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO5S.C14H18O3S/c1-2-19-14(16)9-20-12-7-8-13(21(15,17)18)11-6-4-3-5-10(11)12;1-2-16-14(15)9-17-12-7-8-13(18)11-6-4-3-5-10(11)12/h7-8H,2-6,9H2,1H3;7-8,18H,2-6,9H2,1H3.

What are the key properties of ethyl 2-[(4-chlorosulfonyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate;ethyl 2-[(4-sulfanyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate?

ethyl 2-[(4-chlorosulfonyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate;ethyl 2-[(4-sulfanyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate has a molecular weight of 599.17 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(4-chlorosulfonyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate;ethyl 2-[(4-sulfanyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate is sourced from PubChem (CID 159577878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).