tert-butyl (3S)-3-[chloro-[(R)-(4-methylphenyl)sulfinyl]methyl]-3-methyl-5-phenylpentanoate

C24H31ClO3S — CID 134876222

IUPACtert-butyl (3S)-3-[chloro-[(R)-(4-methylphenyl)sulfinyl]methyl]-3-methyl-5-phenylpentanoate
SMILESCc1ccc([S@@](=O)C(Cl)[C@@](C)(CCc2ccccc2)CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H31ClO3S/c1-18-11-13-20(14-12-18)29(27)22(25)24(5,17-21(26)28-23(2,3)4)16-15-19-9-7-6-8-10-19/h6-14,22H,15-17H2,1-5H3/t22?,24-,29+/m0/s1
InChIKeyWUIRZXCCDYSNEJ-SOABOUKKSA-N
MW435.03 g/mol
LogP6.04
Rot. Bonds8

About tert-butyl (3S)-3-[chloro-[(R)-(4-methylphenyl)sulfinyl]methyl]-3-methyl-5-phenylpentanoate

tert-butyl (3S)-3-[chloro-[(R)-(4-methylphenyl)sulfinyl]methyl]-3-methyl-5-phenylpentanoate (PubChem CID 134876222) has the molecular formula C24H31ClO3S and a molecular weight of 435.03 g/mol. Its IUPAC name is tert-butyl (3S)-3-[chloro-[(R)-(4-methylphenyl)sulfinyl]methyl]-3-methyl-5-phenylpentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[chloro-[(R)-(4-methylphenyl)sulfinyl]methyl]-3-methyl-5-phenylpentanoate
PubChem CID134876222
Molecular FormulaC24H31ClO3S
Molecular Weight435.03 g/mol
Exact Mass434.17
IUPAC Nametert-butyl (3S)-3-[chloro-[(R)-(4-methylphenyl)sulfinyl]methyl]-3-methyl-5-phenylpentanoate
SMILESCc1ccc([S@@](=O)C(Cl)[C@@](C)(CCc2ccccc2)CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H31ClO3S/c1-18-11-13-20(14-12-18)29(27)22(25)24(5,17-21(26)28-23(2,3)4)16-15-19-9-7-6-8-10-19/h6-14,22H,15-17H2,1-5H3/t22?,24-,29+/m0/s1
InChIKeyWUIRZXCCDYSNEJ-SOABOUKKSA-N
XLogP6.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.03
LogP ≤ 56.04
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 3-(4-chlorophenyl)sulfinyl-3-(2,5-difluorophenyl)propanoate
CID 142260371
tert-butyl (E)-8-chloro-7-methyl-8-(4-methylphenyl)sulfinyloct-7-enoate
CID 11610698
methyl (E)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-3-phenylbut-3-enoate
CID 101560647
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
tert-butyl (3S)-3-[(R)-fluoro-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methyl]hexanoate
CID 57342651
methyl (2S)-2-(benzenesulfinyl)-3-chloro-2-fluoro-3-phenylpropanoate
CID 102372374
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
Tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclodecyl]acetate
CID 101249226

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[chloro-[(R)-(4-methylphenyl)sulfinyl]methyl]-3-methyl-5-phenylpentanoate?
The IUPAC name of tert-butyl (3S)-3-[chloro-[(R)-(4-methylphenyl)sulfinyl]methyl]-3-methyl-5-phenylpentanoate (CID 134876222) is tert-butyl (3S)-3-[chloro-[(R)-(4-methylphenyl)sulfinyl]methyl]-3-methyl-5-phenylpentanoate.
What is the SMILES notation for tert-butyl (3S)-3-[chloro-[(R)-(4-methylphenyl)sulfinyl]methyl]-3-methyl-5-phenylpentanoate?
The canonical SMILES for tert-butyl (3S)-3-[chloro-[(R)-(4-methylphenyl)sulfinyl]methyl]-3-methyl-5-phenylpentanoate is Cc1ccc([S@@](=O)C(Cl)[C@@](C)(CCc2ccccc2)CC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (3S)-3-[chloro-[(R)-(4-methylphenyl)sulfinyl]methyl]-3-methyl-5-phenylpentanoate?
The InChIKey is WUIRZXCCDYSNEJ-SOABOUKKSA-N. The full InChI is InChI=1S/C24H31ClO3S/c1-18-11-13-20(14-12-18)29(27)22(25)24(5,17-21(26)28-23(2,3)4)16-15-19-9-7-6-8-10-19/h6-14,22H,15-17H2,1-5H3/t22?,24-,29+/m0/s1.
What are the key properties of tert-butyl (3S)-3-[chloro-[(R)-(4-methylphenyl)sulfinyl]methyl]-3-methyl-5-phenylpentanoate?
tert-butyl (3S)-3-[chloro-[(R)-(4-methylphenyl)sulfinyl]methyl]-3-methyl-5-phenylpentanoate has a molecular weight of 435.03 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[chloro-[(R)-(4-methylphenyl)sulfinyl]methyl]-3-methyl-5-phenylpentanoate is sourced from PubChem (CID 134876222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).