(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(methylsulfinylmethyl)benzoate

C19H26O3S — CID 71885703

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(methylsulfinylmethyl)benzoate
SMILESCS(=O)Cc1cccc(C(=O)OC2CC3CCC2(C)C3(C)C)c1
InChIInChI=1S/C19H26O3S/c1-18(2)15-8-9-19(18,3)16(11-15)22-17(20)14-7-5-6-13(10-14)12-23(4)21/h5-7,10,15-16H,8-9,11-12H2,1-4H3
InChIKeyVDHPEYRAAFQJLF-UHFFFAOYSA-N
MW334.48 g/mol
LogP3.94
Rot. Bonds4

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(methylsulfinylmethyl)benzoate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(methylsulfinylmethyl)benzoate (PubChem CID 71885703) has the molecular formula C19H26O3S and a molecular weight of 334.48 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(methylsulfinylmethyl)benzoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(methylsulfinylmethyl)benzoate
PubChem CID71885703
Molecular FormulaC19H26O3S
Molecular Weight334.48 g/mol
Exact Mass334.16
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(methylsulfinylmethyl)benzoate
SMILESCS(=O)Cc1cccc(C(=O)OC2CC3CCC2(C)C3(C)C)c1
InChIInChI=1S/C19H26O3S/c1-18(2)15-8-9-19(18,3)16(11-15)22-17(20)14-7-5-6-13(10-14)12-23(4)21/h5-7,10,15-16H,8-9,11-12H2,1-4H3
InChIKeyVDHPEYRAAFQJLF-UHFFFAOYSA-N
XLogP3.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(methylsulfinylmethyl)benzoate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(methylsulfinylmethyl)benzoate (CID 71885703) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(methylsulfinylmethyl)benzoate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(methylsulfinylmethyl)benzoate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(methylsulfinylmethyl)benzoate is CS(=O)Cc1cccc(C(=O)OC2CC3CCC2(C)C3(C)C)c1.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(methylsulfinylmethyl)benzoate?
The InChIKey is VDHPEYRAAFQJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O3S/c1-18(2)15-8-9-19(18,3)16(11-15)22-17(20)14-7-5-6-13(10-14)12-23(4)21/h5-7,10,15-16H,8-9,11-12H2,1-4H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(methylsulfinylmethyl)benzoate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(methylsulfinylmethyl)benzoate has a molecular weight of 334.48 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(methylsulfinylmethyl)benzoate is sourced from PubChem (CID 71885703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).