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

C29H47ClO3S — CID 12006716

IUPACtert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]acetate
SMILESCc1ccc(S(=O)C(Cl)C2(CC(=O)OC(C)(C)C)CCCCCCCCCCCCCC2)cc1
InChIInChI=1S/C29H47ClO3S/c1-24-17-19-25(20-18-24)34(32)27(30)29(23-26(31)33-28(2,3)4)21-15-13-11-9-7-5-6-8-10-12-14-16-22-29/h17-20,27H,5-16,21-23H2,1-4H3
InChIKeyGJEFWFFOZJTVPM-UHFFFAOYSA-N
MW511.21 g/mol
LogP8.86
Rot. Bonds5

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

tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]acetate (PubChem CID 12006716) has the molecular formula C29H47ClO3S and a molecular weight of 511.21 g/mol. Its IUPAC name is tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]acetate
PubChem CID12006716
Molecular FormulaC29H47ClO3S
Molecular Weight511.21 g/mol
Exact Mass510.29
IUPAC Nametert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]acetate
SMILESCc1ccc(S(=O)C(Cl)C2(CC(=O)OC(C)(C)C)CCCCCCCCCCCCCC2)cc1
InChIInChI=1S/C29H47ClO3S/c1-24-17-19-25(20-18-24)34(32)27(30)29(23-26(31)33-28(2,3)4)21-15-13-11-9-7-5-6-8-10-12-14-16-22-29/h17-20,27H,5-16,21-23H2,1-4H3
InChIKeyGJEFWFFOZJTVPM-UHFFFAOYSA-N
XLogP8.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.21
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (E)-8-chloro-7-methyl-8-(4-methylphenyl)sulfinyloct-7-enoate
CID 11610698
(Z)-1-chloro-1-(4-methylphenyl)sulfinyloctadec-10-en-2-one
CID 134876087
tert-butyl (3S)-3-[chloro-[(R)-(4-methylphenyl)sulfinyl]methyl]-3-methyl-5-phenylpentanoate
CID 134876222
tert-butyl (3R)-3-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]undecanoate
CID 135062728
tert-butyl (3R)-3-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]-2-methylundecanoate
CID 135063504
Ethyl 8-chloro-6-(4-methylphenyl)sulfonyloctanoate
CID 170850342
(Z)-1-chloro-1-(4-methylphenyl)sulfinylnonadec-10-en-2-one
CID 10928511
Tert-butyl 4-chloro-3,3-dimethyl-4-(4-methylphenyl)sulfinylbutanoate
CID 11772325
Tert-butyl 2-[1-[(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]acetate
CID 12006718
1-(4-Methylphenyl)sulfinyl-2-oxaspiro[4.14]nonadecan-3-one
CID 12006722
Tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclodecyl]acetate
CID 101249226
Tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]propanoate
CID 101249230

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]acetate?
The IUPAC name of tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]acetate (CID 12006716) is tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]acetate?
The canonical SMILES for tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]acetate is Cc1ccc(S(=O)C(Cl)C2(CC(=O)OC(C)(C)C)CCCCCCCCCCCCCC2)cc1.
What is the InChIKey of tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]acetate?
The InChIKey is GJEFWFFOZJTVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47ClO3S/c1-24-17-19-25(20-18-24)34(32)27(30)29(23-26(31)33-28(2,3)4)21-15-13-11-9-7-5-6-8-10-12-14-16-22-29/h17-20,27H,5-16,21-23H2,1-4H3.
What are the key properties of tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]acetate?
tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]acetate has a molecular weight of 511.21 g/mol, XLogP of 8.86, 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-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]acetate is sourced from PubChem (CID 12006716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).