(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tris(2,4,6-triethoxyphenyl)sulfanium

C46H66O13S2 — CID 161131614

IUPAC(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tris(2,4,6-triethoxyphenyl)sulfanium
SMILESCC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CCOc1cc(OCC)c([S+](c2c(OCC)cc(OCC)cc2OCC)c2c(OCC)cc(OCC)cc2OCC)c(OCC)c1
InChIInChI=1S/C36H51O9S.C10H16O4S/c1-10-37-25-19-28(40-13-4)34(29(20-25)41-14-5)46(35-30(42-15-6)21-26(38-11-2)22-31(35)43-16-7)36-32(44-17-8)23-27(39-12-3)24-33(36)45-18-9;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h19-24H,10-18H2,1-9H3;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1
InChIKeyUMGOHAYIOUULKS-UHFFFAOYSA-M
MW891.15 g/mol
LogP9.30
Rot. Bonds23

About (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tris(2,4,6-triethoxyphenyl)sulfanium

(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tris(2,4,6-triethoxyphenyl)sulfanium (PubChem CID 161131614) has the molecular formula C46H66O13S2 and a molecular weight of 891.15 g/mol. Its IUPAC name is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tris(2,4,6-triethoxyphenyl)sulfanium.

Molecular Properties

Compound Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tris(2,4,6-triethoxyphenyl)sulfanium
PubChem CID161131614
Molecular FormulaC46H66O13S2
Molecular Weight891.15 g/mol
Exact Mass890.39
IUPAC Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tris(2,4,6-triethoxyphenyl)sulfanium
SMILESCC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CCOc1cc(OCC)c([S+](c2c(OCC)cc(OCC)cc2OCC)c2c(OCC)cc(OCC)cc2OCC)c(OCC)c1
InChIInChI=1S/C36H51O9S.C10H16O4S/c1-10-37-25-19-28(40-13-4)34(29(20-25)41-14-5)46(35-30(42-15-6)21-26(38-11-2)22-31(35)43-16-7)36-32(44-17-8)23-27(39-12-3)24-33(36)45-18-9;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h19-24H,10-18H2,1-9H3;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1
InChIKeyUMGOHAYIOUULKS-UHFFFAOYSA-M
XLogP9.30
TPSA157.34 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.15
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'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 (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tris(2,4,6-triethoxyphenyl)sulfanium?
The IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tris(2,4,6-triethoxyphenyl)sulfanium (CID 161131614) is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tris(2,4,6-triethoxyphenyl)sulfanium.
What is the SMILES notation for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tris(2,4,6-triethoxyphenyl)sulfanium?
The canonical SMILES for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tris(2,4,6-triethoxyphenyl)sulfanium is CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CCOc1cc(OCC)c([S+](c2c(OCC)cc(OCC)cc2OCC)c2c(OCC)cc(OCC)cc2OCC)c(OCC)c1.
What is the InChIKey of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tris(2,4,6-triethoxyphenyl)sulfanium?
The InChIKey is UMGOHAYIOUULKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H51O9S.C10H16O4S/c1-10-37-25-19-28(40-13-4)34(29(20-25)41-14-5)46(35-30(42-15-6)21-26(38-11-2)22-31(35)43-16-7)36-32(44-17-8)23-27(39-12-3)24-33(36)45-18-9;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h19-24H,10-18H2,1-9H3;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1.
What are the key properties of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tris(2,4,6-triethoxyphenyl)sulfanium?
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tris(2,4,6-triethoxyphenyl)sulfanium has a molecular weight of 891.15 g/mol, XLogP of 9.30, 23 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tris(2,4,6-triethoxyphenyl)sulfanium is sourced from PubChem (CID 161131614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).