tert-butyl 3-[chloro-(4-methylphenyl)sulfinylmethyl]-3-methyl-5-phenylpentanoate

C24H31ClO3S — CID 102088258

IUPACtert-butyl 3-[chloro-(4-methylphenyl)sulfinylmethyl]-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
InChIKeyWUIRZXCCDYSNEJ-UHFFFAOYSA-N
MW435.03 g/mol
LogP6.04
Rot. Bonds8

About tert-butyl 3-[chloro-(4-methylphenyl)sulfinylmethyl]-3-methyl-5-phenylpentanoate

tert-butyl 3-[chloro-(4-methylphenyl)sulfinylmethyl]-3-methyl-5-phenylpentanoate (PubChem CID 102088258) has the molecular formula C24H31ClO3S and a molecular weight of 435.03 g/mol. Its IUPAC name is tert-butyl 3-[chloro-(4-methylphenyl)sulfinylmethyl]-3-methyl-5-phenylpentanoate.

Molecular Properties

Compound Nametert-butyl 3-[chloro-(4-methylphenyl)sulfinylmethyl]-3-methyl-5-phenylpentanoate
PubChem CID102088258
Molecular FormulaC24H31ClO3S
Molecular Weight435.03 g/mol
Exact Mass434.17
IUPAC Nametert-butyl 3-[chloro-(4-methylphenyl)sulfinylmethyl]-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
InChIKeyWUIRZXCCDYSNEJ-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[chloro-(4-methylphenyl)sulfinylmethyl]-3-methyl-5-phenylpentanoate?
The IUPAC name of tert-butyl 3-[chloro-(4-methylphenyl)sulfinylmethyl]-3-methyl-5-phenylpentanoate (CID 102088258) is tert-butyl 3-[chloro-(4-methylphenyl)sulfinylmethyl]-3-methyl-5-phenylpentanoate.
What is the SMILES notation for tert-butyl 3-[chloro-(4-methylphenyl)sulfinylmethyl]-3-methyl-5-phenylpentanoate?
The canonical SMILES for tert-butyl 3-[chloro-(4-methylphenyl)sulfinylmethyl]-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 3-[chloro-(4-methylphenyl)sulfinylmethyl]-3-methyl-5-phenylpentanoate?
The InChIKey is WUIRZXCCDYSNEJ-UHFFFAOYSA-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.
What are the key properties of tert-butyl 3-[chloro-(4-methylphenyl)sulfinylmethyl]-3-methyl-5-phenylpentanoate?
tert-butyl 3-[chloro-(4-methylphenyl)sulfinylmethyl]-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 3-[chloro-(4-methylphenyl)sulfinylmethyl]-3-methyl-5-phenylpentanoate is sourced from PubChem (CID 102088258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).