[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate

C32H42F2O4S2 — CID 140519472

IUPAC[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
SMILESCCCCOc1ccc(S2(OS(=O)(=O)C(F)(F)CC3CC4CC3C3C5CCC(C5)C43)CCCC2)c2ccccc12
InChIInChI=1S/C32H42F2O4S2/c1-2-3-14-37-28-12-13-29(26-9-5-4-8-25(26)28)39(15-6-7-16-39)38-40(35,36)32(33,34)20-24-18-23-19-27(24)31-22-11-10-21(17-22)30(23)31/h4-5,8-9,12-13,21-24,27,30-31H,2-3,6-7,10-11,14-20H2,1H3
InChIKeyAGRYEFPYSZNKRM-UHFFFAOYSA-N
MW592.81 g/mol
LogP8.54
Rot. Bonds10

About [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate

[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate (PubChem CID 140519472) has the molecular formula C32H42F2O4S2 and a molecular weight of 592.81 g/mol. Its IUPAC name is [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate.

Molecular Properties

Compound Name[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
PubChem CID140519472
Molecular FormulaC32H42F2O4S2
Molecular Weight592.81 g/mol
Exact Mass592.25
IUPAC Name[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
SMILESCCCCOc1ccc(S2(OS(=O)(=O)C(F)(F)CC3CC4CC3C3C5CCC(C5)C43)CCCC2)c2ccccc12
InChIInChI=1S/C32H42F2O4S2/c1-2-3-14-37-28-12-13-29(26-9-5-4-8-25(26)28)39(15-6-7-16-39)38-40(35,36)32(33,34)20-24-18-23-19-27(24)31-22-11-10-21(17-22)30(23)31/h4-5,8-9,12-13,21-24,27,30-31H,2-3,6-7,10-11,14-20H2,1H3
InChIKeyAGRYEFPYSZNKRM-UHFFFAOYSA-N
XLogP8.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.81
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate with MolForge

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Related Compounds

1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
CID 158245047
[1-(4-butoxynaphthalen-1-yl)thiophen-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 174626281
1,4-dibutoxynaphthalene
CID 22016411
[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalen-1-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 87603896
4-butoxynaphthalene-1-sulfonamide
CID 43342503
1,4-didodecoxynaphthalene
CID 21304164
3-(2-butoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 23102978
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethyl)bicyclo[2.2.1]heptane
CID 159843144
2,6-dimethyl-4-(4-pentoxynaphthalen-1-yl)sulfonylmorpholine
CID 16645000
N-methyl-4-pentoxynaphthalene-1-sulfonamide
CID 50876527
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(trifluoromethyl)benzenesulfonate
CID 162024596
N-(1-adamantyl)-4-pentoxynaphthalene-1-sulfonamide
CID 170915645

Frequently Asked Questions

What is the IUPAC name of [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?
The IUPAC name of [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate (CID 140519472) is [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate.
What is the SMILES notation for [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?
The canonical SMILES for [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate is CCCCOc1ccc(S2(OS(=O)(=O)C(F)(F)CC3CC4CC3C3C5CCC(C5)C43)CCCC2)c2ccccc12.
What is the InChIKey of [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?
The InChIKey is AGRYEFPYSZNKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F2O4S2/c1-2-3-14-37-28-12-13-29(26-9-5-4-8-25(26)28)39(15-6-7-16-39)38-40(35,36)32(33,34)20-24-18-23-19-27(24)31-22-11-10-21(17-22)30(23)31/h4-5,8-9,12-13,21-24,27,30-31H,2-3,6-7,10-11,14-20H2,1H3.
What are the key properties of [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?
[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate has a molecular weight of 592.81 g/mol, XLogP of 8.54, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate is sourced from PubChem (CID 140519472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).