tert-butyl 2-[1-[(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]acetate

C29H48O3S — CID 12006718

IUPACtert-butyl 2-[1-[(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]acetate
SMILESCc1ccc(S(=O)CC2(CC(=O)OC(C)(C)C)CCCCCCCCCCCCCC2)cc1
InChIInChI=1S/C29H48O3S/c1-25-17-19-26(20-18-25)33(31)24-29(23-27(30)32-28(2,3)4)21-15-13-11-9-7-5-6-8-10-12-14-16-22-29/h17-20H,5-16,21-24H2,1-4H3
InChIKeyVXZWHLUMWYQMJP-UHFFFAOYSA-N
MW476.77 g/mol
LogP8.30
Rot. Bonds5

About tert-butyl 2-[1-[(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]acetate

tert-butyl 2-[1-[(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]acetate (PubChem CID 12006718) has the molecular formula C29H48O3S and a molecular weight of 476.77 g/mol. Its IUPAC name is tert-butyl 2-[1-[(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]acetate
PubChem CID12006718
Molecular FormulaC29H48O3S
Molecular Weight476.77 g/mol
Exact Mass476.33
IUPAC Nametert-butyl 2-[1-[(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]acetate
SMILESCc1ccc(S(=O)CC2(CC(=O)OC(C)(C)C)CCCCCCCCCCCCCC2)cc1
InChIInChI=1S/C29H48O3S/c1-25-17-19-26(20-18-25)33(31)24-29(23-27(30)32-28(2,3)4)21-15-13-11-9-7-5-6-8-10-12-14-16-22-29/h17-20H,5-16,21-24H2,1-4H3
InChIKeyVXZWHLUMWYQMJP-UHFFFAOYSA-N
XLogP8.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.77
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(4-Methylsulfanylphenyl)hexyl 2,2-dimethylpropanoate
CID 11197601
tert-butyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate
CID 10999613
t-butyl [(S)-p-tolylsulfinyl]acetate
CID 11118618
Ethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate
CID 164675596
Tert-butyl 2-fluoro-2-(4-methylsulfonylphenyl)acetate
CID 176439070
Ethyl 3-(4-methylsulfonylphenyl)propanoate
CID 11849413
tert-Butyl 3-(4-methylbenzene-1-sulfinyl)propanoate
CID 16087850
Methyl 3-(4-methanesulfonylphenyl)propanoate
CID 70826340
Diethyl 8-cyano-2,2,14,14-tetramethyl-8-(4-methylphenyl)sulfonylpentadecanedioate
CID 155294418
ethyl (2R,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-3-methylbutanoate
CID 58562960
ethyl (2S,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-3-methylbutanoate
CID 58563124
fluoro 2,2-dimethyl-3-[4-[4-[(E)-pent-2-en-2-yl]phenyl]sulfanylphenyl]propanoate
CID 143136909

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]acetate?
The IUPAC name of tert-butyl 2-[1-[(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]acetate (CID 12006718) is tert-butyl 2-[1-[(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]acetate?
The canonical SMILES for tert-butyl 2-[1-[(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]acetate is Cc1ccc(S(=O)CC2(CC(=O)OC(C)(C)C)CCCCCCCCCCCCCC2)cc1.
What is the InChIKey of tert-butyl 2-[1-[(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]acetate?
The InChIKey is VXZWHLUMWYQMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O3S/c1-25-17-19-26(20-18-25)33(31)24-29(23-27(30)32-28(2,3)4)21-15-13-11-9-7-5-6-8-10-12-14-16-22-29/h17-20H,5-16,21-24H2,1-4H3.
What are the key properties of tert-butyl 2-[1-[(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]acetate?
tert-butyl 2-[1-[(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]acetate has a molecular weight of 476.77 g/mol, XLogP of 8.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]acetate is sourced from PubChem (CID 12006718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).