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

C24H37ClO3S — CID 101249226

IUPACtert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclodecyl]acetate
SMILESCc1ccc(S(=O)C(Cl)C2(CC(=O)OC(C)(C)C)CCCCCCCCC2)cc1
InChIInChI=1S/C24H37ClO3S/c1-19-12-14-20(15-13-19)29(27)22(25)24(18-21(26)28-23(2,3)4)16-10-8-6-5-7-9-11-17-24/h12-15,22H,5-11,16-18H2,1-4H3
InChIKeyZSSMBQLQRKGSQQ-UHFFFAOYSA-N
MW441.08 g/mol
LogP6.91
Rot. Bonds5

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

tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclodecyl]acetate (PubChem CID 101249226) has the molecular formula C24H37ClO3S and a molecular weight of 441.08 g/mol. Its IUPAC name is tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclodecyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclodecyl]acetate
PubChem CID101249226
Molecular FormulaC24H37ClO3S
Molecular Weight441.08 g/mol
Exact Mass440.22
IUPAC Nametert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclodecyl]acetate
SMILESCc1ccc(S(=O)C(Cl)C2(CC(=O)OC(C)(C)C)CCCCCCCCC2)cc1
InChIInChI=1S/C24H37ClO3S/c1-19-12-14-20(15-13-19)29(27)22(25)24(18-21(26)28-23(2,3)4)16-10-8-6-5-7-9-11-17-24/h12-15,22H,5-11,16-18H2,1-4H3
InChIKeyZSSMBQLQRKGSQQ-UHFFFAOYSA-N
XLogP6.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.08
LogP ≤ 56.91
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
tert-butyl (3S)-3-[chloro-[(R)-(4-methylphenyl)sulfinyl]methyl]-3-methyl-5-phenylpentanoate
CID 134876222
Ethyl 8-chloro-6-(4-methylphenyl)sulfonyloctanoate
CID 170850342
Tert-butyl 4-chloro-3,3-dimethyl-4-(4-methylphenyl)sulfinylbutanoate
CID 11772325
Tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]acetate
CID 12006716
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]cyclopentadecyl]propanoate
CID 101249230
Tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]hexanoate
CID 101249231
Tert-butyl 3-[chloro-(4-methylphenyl)sulfinylmethyl]-5-phenylpentanoate
CID 101796988
Tert-butyl 3-[chloro-(4-methylphenyl)sulfinylmethyl]-3-methyl-5-phenylpentanoate
CID 102088258
Ditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioate
CID 56650579

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclodecyl]acetate?
The IUPAC name of tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclodecyl]acetate (CID 101249226) is tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclodecyl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclodecyl]acetate?
The canonical SMILES for tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclodecyl]acetate is Cc1ccc(S(=O)C(Cl)C2(CC(=O)OC(C)(C)C)CCCCCCCCC2)cc1.
What is the InChIKey of tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclodecyl]acetate?
The InChIKey is ZSSMBQLQRKGSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37ClO3S/c1-19-12-14-20(15-13-19)29(27)22(25)24(18-21(26)28-23(2,3)4)16-10-8-6-5-7-9-11-17-24/h12-15,22H,5-11,16-18H2,1-4H3.
What are the key properties of tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclodecyl]acetate?
tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclodecyl]acetate has a molecular weight of 441.08 g/mol, XLogP of 6.91, 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]cyclodecyl]acetate is sourced from PubChem (CID 101249226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).