1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C28H38O5S2 — CID 23082547

IUPAC1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CCCCOc1ccc([S+]2CCCC2)c2ccccc12
InChIInChI=1S/C18H23OS.C10H16O4S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h4-5,8-11H,2-3,6-7,12-14H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1
InChIKeyBXGYVRIBHDBIJQ-UHFFFAOYSA-M
MW518.74 g/mol
LogP5.72
Rot. Bonds7

About 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 23082547) has the molecular formula C28H38O5S2 and a molecular weight of 518.74 g/mol. Its IUPAC name is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

Compound Name1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
PubChem CID23082547
Molecular FormulaC28H38O5S2
Molecular Weight518.74 g/mol
Exact Mass518.22
IUPAC Name1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CCCCOc1ccc([S+]2CCCC2)c2ccccc12
InChIInChI=1S/C18H23OS.C10H16O4S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h4-5,8-11H,2-3,6-7,12-14H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1
InChIKeyBXGYVRIBHDBIJQ-UHFFFAOYSA-M
XLogP5.72
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.74
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The IUPAC name of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 23082547) is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.
What is the SMILES notation for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The canonical SMILES for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.
What is the InChIKey of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The InChIKey is BXGYVRIBHDBIJQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23OS.C10H16O4S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h4-5,8-11H,2-3,6-7,12-14H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1.
What are the key properties of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 518.74 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 23082547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).