3-(1-butoxynaphthalen-2-yl)thiolane;fluoro 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;sulfane

C26H24F18O4S3 — CID 174746405

About 3-(1-butoxynaphthalen-2-yl)thiolane;fluoro 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;sulfane

3-(1-butoxynaphthalen-2-yl)thiolane;fluoro 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;sulfane (PubChem CID 174746405) has the molecular formula C26H24F18O4S3 and a molecular weight of 838.64 g/mol. Its IUPAC name is 3-(1-butoxynaphthalen-2-yl)thiolane;fluoro 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;sulfane.

Molecular Properties

• Compound Name: 3-(1-butoxynaphthalen-2-yl)thiolane;fluoro 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;sulfane
• PubChem CID: 174746405
• Molecular Formula: C26H24F18O4S3
• Molecular Weight: 838.64 g/mol
• Exact Mass: 838.05
• IUPAC Name: 3-(1-butoxynaphthalen-2-yl)thiolane;fluoro 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;sulfane
• SMILES: CCCCOc1c(C2CCSC2)ccc2ccccc12.O=S(=O)(OF)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.S
• InChI: InChI=1S/C18H22OS.C8F18O3S.H2S/c1-2-3-11-19-18-16-7-5-4-6-14(16)8-9-17(18)15-10-12-20-13-15;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)30(27,28)29-26;/h4-9,15H,2-3,10-13H2,1H3;;1H2
• InChIKey: LIEFEOMEHKPQMB-UHFFFAOYSA-N
• XLogP: 10.54
• TPSA: 52.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.64
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1-butoxynaphthalen-2-yl)thiolane;fluoro 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;sulfane?

The IUPAC name of 3-(1-butoxynaphthalen-2-yl)thiolane;fluoro 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;sulfane (CID 174746405) is 3-(1-butoxynaphthalen-2-yl)thiolane;fluoro 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;sulfane.

What is the SMILES notation for 3-(1-butoxynaphthalen-2-yl)thiolane;fluoro 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;sulfane?

The canonical SMILES for 3-(1-butoxynaphthalen-2-yl)thiolane;fluoro 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;sulfane is CCCCOc1c(C2CCSC2)ccc2ccccc12.O=S(=O)(OF)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.S.

What is the InChIKey of 3-(1-butoxynaphthalen-2-yl)thiolane;fluoro 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;sulfane?

The InChIKey is LIEFEOMEHKPQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22OS.C8F18O3S.H2S/c1-2-3-11-19-18-16-7-5-4-6-14(16)8-9-17(18)15-10-12-20-13-15;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)30(27,28)29-26;/h4-9,15H,2-3,10-13H2,1H3;;1H2.

What are the key properties of 3-(1-butoxynaphthalen-2-yl)thiolane;fluoro 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;sulfane?

3-(1-butoxynaphthalen-2-yl)thiolane;fluoro 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;sulfane has a molecular weight of 838.64 g/mol, XLogP of 10.54, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-butoxynaphthalen-2-yl)thiolane;fluoro 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;sulfane is sourced from PubChem (CID 174746405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).