tert-butyl 4-chloro-4-(4-methylphenyl)sulfinyl-2-(2-phenylethyl)butanoate

C23H29ClO3S — CID 101422822

IUPACtert-butyl 4-chloro-4-(4-methylphenyl)sulfinyl-2-(2-phenylethyl)butanoate
SMILESCc1ccc(S(=O)C(Cl)CC(CCc2ccccc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H29ClO3S/c1-17-10-14-20(15-11-17)28(26)21(24)16-19(22(25)27-23(2,3)4)13-12-18-8-6-5-7-9-18/h5-11,14-15,19,21H,12-13,16H2,1-4H3
InChIKeySXVIXPLKQVNMOA-UHFFFAOYSA-N
MW421.00 g/mol
LogP5.65
Rot. Bonds8

About tert-butyl 4-chloro-4-(4-methylphenyl)sulfinyl-2-(2-phenylethyl)butanoate

tert-butyl 4-chloro-4-(4-methylphenyl)sulfinyl-2-(2-phenylethyl)butanoate (PubChem CID 101422822) has the molecular formula C23H29ClO3S and a molecular weight of 421.00 g/mol. Its IUPAC name is tert-butyl 4-chloro-4-(4-methylphenyl)sulfinyl-2-(2-phenylethyl)butanoate.

Molecular Properties

Compound Nametert-butyl 4-chloro-4-(4-methylphenyl)sulfinyl-2-(2-phenylethyl)butanoate
PubChem CID101422822
Molecular FormulaC23H29ClO3S
Molecular Weight421.00 g/mol
Exact Mass420.15
IUPAC Nametert-butyl 4-chloro-4-(4-methylphenyl)sulfinyl-2-(2-phenylethyl)butanoate
SMILESCc1ccc(S(=O)C(Cl)CC(CCc2ccccc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H29ClO3S/c1-17-10-14-20(15-11-17)28(26)21(24)16-19(22(25)27-23(2,3)4)13-12-18-8-6-5-7-9-18/h5-11,14-15,19,21H,12-13,16H2,1-4H3
InChIKeySXVIXPLKQVNMOA-UHFFFAOYSA-N
XLogP5.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.00
LogP ≤ 55.65
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

ditert-butyl 2-(2-phenylethyl)butanedioate
CID 57202086
tert-butyl (2R,3R)-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]-3-phenylpropanoate
CID 11132146
1-(1-chloro-2-phenylethyl)sulfinyl-4-methylbenzene
CID 10923906
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpentanoic acid
CID 56923716
(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-(4-phenoxyphenyl)ethyl]octanoic acid
CID 135779871
3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 155669884
4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748
[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylbutyl] cyclopentanecarboxylate
CID 67719134
tert-butyl (2R)-2-benzyl-3-(4-methylphenyl)sulfonyloxypropanoate
CID 87909464
[1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] 4-methylbenzenesulfinate
CID 122222828
1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-(4-benzylphenyl)ethyl]-2-butylpentanedioate
CID 10554425
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate
CID 156758863

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-4-(4-methylphenyl)sulfinyl-2-(2-phenylethyl)butanoate?
The IUPAC name of tert-butyl 4-chloro-4-(4-methylphenyl)sulfinyl-2-(2-phenylethyl)butanoate (CID 101422822) is tert-butyl 4-chloro-4-(4-methylphenyl)sulfinyl-2-(2-phenylethyl)butanoate.
What is the SMILES notation for tert-butyl 4-chloro-4-(4-methylphenyl)sulfinyl-2-(2-phenylethyl)butanoate?
The canonical SMILES for tert-butyl 4-chloro-4-(4-methylphenyl)sulfinyl-2-(2-phenylethyl)butanoate is Cc1ccc(S(=O)C(Cl)CC(CCc2ccccc2)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-chloro-4-(4-methylphenyl)sulfinyl-2-(2-phenylethyl)butanoate?
The InChIKey is SXVIXPLKQVNMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClO3S/c1-17-10-14-20(15-11-17)28(26)21(24)16-19(22(25)27-23(2,3)4)13-12-18-8-6-5-7-9-18/h5-11,14-15,19,21H,12-13,16H2,1-4H3.
What are the key properties of tert-butyl 4-chloro-4-(4-methylphenyl)sulfinyl-2-(2-phenylethyl)butanoate?
tert-butyl 4-chloro-4-(4-methylphenyl)sulfinyl-2-(2-phenylethyl)butanoate has a molecular weight of 421.00 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-4-(4-methylphenyl)sulfinyl-2-(2-phenylethyl)butanoate is sourced from PubChem (CID 101422822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).