[1-(2-naphthalen-1-yl-2-oxoethyl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate

C30H34F4O4S2 — CID 139974569

IUPAC[1-(2-naphthalen-1-yl-2-oxoethyl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
SMILESO=C(CS1(OS(=O)(=O)C(F)(F)C(F)(F)C2CC3CC2C2C4CCC(C4)C32)CCCC1)c1cccc2ccccc12
InChIInChI=1S/C30H34F4O4S2/c31-29(32,25-16-21-15-24(25)28-20-11-10-19(14-20)27(21)28)30(33,34)40(36,37)38-39(12-3-4-13-39)17-26(35)23-9-5-7-18-6-1-2-8-22(18)23/h1-2,5-9,19-21,24-25,27-28H,3-4,10-17H2
InChIKeyXOTSNNJJBRSTJX-UHFFFAOYSA-N
MW598.72 g/mol
LogP7.43
Rot. Bonds8

About [1-(2-naphthalen-1-yl-2-oxoethyl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate

[1-(2-naphthalen-1-yl-2-oxoethyl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate (PubChem CID 139974569) has the molecular formula C30H34F4O4S2 and a molecular weight of 598.72 g/mol. Its IUPAC name is [1-(2-naphthalen-1-yl-2-oxoethyl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate.

Molecular Properties

Compound Name[1-(2-naphthalen-1-yl-2-oxoethyl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
PubChem CID139974569
Molecular FormulaC30H34F4O4S2
Molecular Weight598.72 g/mol
Exact Mass598.18
IUPAC Name[1-(2-naphthalen-1-yl-2-oxoethyl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
SMILESO=C(CS1(OS(=O)(=O)C(F)(F)C(F)(F)C2CC3CC2C2C4CCC(C4)C32)CCCC1)c1cccc2ccccc12
InChIInChI=1S/C30H34F4O4S2/c31-29(32,25-16-21-15-24(25)28-20-11-10-19(14-20)27(21)28)30(33,34)40(36,37)38-39(12-3-4-13-39)17-26(35)23-9-5-7-18-6-1-2-8-22(18)23/h1-2,5-9,19-21,24-25,27-28H,3-4,10-17H2
InChIKeyXOTSNNJJBRSTJX-UHFFFAOYSA-N
XLogP7.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.72
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-naphthalen-1-yl-2-oxoethyl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?
The IUPAC name of [1-(2-naphthalen-1-yl-2-oxoethyl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate (CID 139974569) is [1-(2-naphthalen-1-yl-2-oxoethyl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate.
What is the SMILES notation for [1-(2-naphthalen-1-yl-2-oxoethyl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?
The canonical SMILES for [1-(2-naphthalen-1-yl-2-oxoethyl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate is O=C(CS1(OS(=O)(=O)C(F)(F)C(F)(F)C2CC3CC2C2C4CCC(C4)C32)CCCC1)c1cccc2ccccc12.
What is the InChIKey of [1-(2-naphthalen-1-yl-2-oxoethyl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?
The InChIKey is XOTSNNJJBRSTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F4O4S2/c31-29(32,25-16-21-15-24(25)28-20-11-10-19(14-20)27(21)28)30(33,34)40(36,37)38-39(12-3-4-13-39)17-26(35)23-9-5-7-18-6-1-2-8-22(18)23/h1-2,5-9,19-21,24-25,27-28H,3-4,10-17H2.
What are the key properties of [1-(2-naphthalen-1-yl-2-oxoethyl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?
[1-(2-naphthalen-1-yl-2-oxoethyl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate has a molecular weight of 598.72 g/mol, XLogP of 7.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-naphthalen-1-yl-2-oxoethyl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate is sourced from PubChem (CID 139974569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).