2-(4-butoxynaphthalen-1-yl)thiolane;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid

C28H38O5S2 — CID 158197769

IUPAC2-(4-butoxynaphthalen-1-yl)thiolane;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.CCCCOc1ccc(C2CCCS2)c2ccccc12
InChIInChI=1S/C18H22OS.C10H16O4S/c1-2-3-12-19-17-11-10-16(18-9-6-13-20-18)14-7-4-5-8-15(14)17;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h4-5,7-8,10-11,18H,2-3,6,9,12-13H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyGANWJHZPBJPBRX-UHFFFAOYSA-N
MW518.74 g/mol
LogP6.86
Rot. Bonds7

About 2-(4-butoxynaphthalen-1-yl)thiolane;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid

2-(4-butoxynaphthalen-1-yl)thiolane;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid (PubChem CID 158197769) has the molecular formula C28H38O5S2 and a molecular weight of 518.74 g/mol. Its IUPAC name is 2-(4-butoxynaphthalen-1-yl)thiolane;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid.

Molecular Properties

Compound Name2-(4-butoxynaphthalen-1-yl)thiolane;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
PubChem CID158197769
Molecular FormulaC28H38O5S2
Molecular Weight518.74 g/mol
Exact Mass518.22
IUPAC Name2-(4-butoxynaphthalen-1-yl)thiolane;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.CCCCOc1ccc(C2CCCS2)c2ccccc12
InChIInChI=1S/C18H22OS.C10H16O4S/c1-2-3-12-19-17-11-10-16(18-9-6-13-20-18)14-7-4-5-8-15(14)17;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h4-5,7-8,10-11,18H,2-3,6,9,12-13H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyGANWJHZPBJPBRX-UHFFFAOYSA-N
XLogP6.86
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.74
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(8S,9R,11S,13S,14S)-3-cyclopentyloxy-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 88110234
(8S,9R,11S,13S,14S,16R)-13,16-dimethyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 91525550
2-(2-Bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;2-(4-butoxynaphthalen-1-yl)thiolane
CID 157912681
2-(2-Bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane
CID 160996843
(8R,9S,13S,14S)-13-methyl-3-(4-(methylthio)butoxy)-6,7,8,9,11,12,13,14,15,16-decahydro-17H-cyclopenta[a]phenanthren-17-one
CID 134128390
(8R,9S,13S,14S)-3-[(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 134887485
2-(1-Adamantyl)-1,1-difluoroethanesulfonic acid;2-(4-butoxynaphthalen-1-yl)thiolane
CID 159371138
[6-[2-(4-Butoxynaphthalen-1-yl)thiolan-2-yl]-2-bicyclo[2.2.1]heptanyl] tert-butyl carbonate;1,1,2,2-tetrafluoroethanesulfonic acid
CID 160821893
2-(2-Bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;1-(4-butoxynaphthalen-1-yl)-4-thiatricyclo[5.2.1.02,6]decane
CID 162621482
[1,1-Dimethoxy-1-(6-methoxynaphthalen-2-yl)propan-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 13053250
1-(4-Butoxynaphthalen-1-yl)thiolan-1-ium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 23082547
Methyl 2-[5-[2-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate
CID 58082957

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxynaphthalen-1-yl)thiolane;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
The IUPAC name of 2-(4-butoxynaphthalen-1-yl)thiolane;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid (CID 158197769) is 2-(4-butoxynaphthalen-1-yl)thiolane;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid.
What is the SMILES notation for 2-(4-butoxynaphthalen-1-yl)thiolane;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
The canonical SMILES for 2-(4-butoxynaphthalen-1-yl)thiolane;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid is CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.CCCCOc1ccc(C2CCCS2)c2ccccc12.
What is the InChIKey of 2-(4-butoxynaphthalen-1-yl)thiolane;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
The InChIKey is GANWJHZPBJPBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22OS.C10H16O4S/c1-2-3-12-19-17-11-10-16(18-9-6-13-20-18)14-7-4-5-8-15(14)17;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h4-5,7-8,10-11,18H,2-3,6,9,12-13H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14).
What are the key properties of 2-(4-butoxynaphthalen-1-yl)thiolane;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
2-(4-butoxynaphthalen-1-yl)thiolane;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid has a molecular weight of 518.74 g/mol, XLogP of 6.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxynaphthalen-1-yl)thiolane;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid is sourced from PubChem (CID 158197769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).