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

C30H49ClO3S — CID 101249230

IUPACtert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]propanoate
SMILESCc1ccc(S(=O)C(Cl)C2(C(C)C(=O)OC(C)(C)C)CCCCCCCCCCCCCC2)cc1
InChIInChI=1S/C30H49ClO3S/c1-24-18-20-26(21-19-24)35(33)28(31)30(25(2)27(32)34-29(3,4)5)22-16-14-12-10-8-6-7-9-11-13-15-17-23-30/h18-21,25,28H,6-17,22-23H2,1-5H3
InChIKeyAYJNBVHWFLTYPA-UHFFFAOYSA-N
MW525.24 g/mol
LogP9.11
Rot. Bonds5

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

tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]propanoate (PubChem CID 101249230) has the molecular formula C30H49ClO3S and a molecular weight of 525.24 g/mol. Its IUPAC name is tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]propanoate
PubChem CID101249230
Molecular FormulaC30H49ClO3S
Molecular Weight525.24 g/mol
Exact Mass524.31
IUPAC Nametert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]propanoate
SMILESCc1ccc(S(=O)C(Cl)C2(C(C)C(=O)OC(C)(C)C)CCCCCCCCCCCCCC2)cc1
InChIInChI=1S/C30H49ClO3S/c1-24-18-20-26(21-19-24)35(33)28(31)30(25(2)27(32)34-29(3,4)5)22-16-14-12-10-8-6-7-9-11-13-15-17-23-30/h18-21,25,28H,6-17,22-23H2,1-5H3
InChIKeyAYJNBVHWFLTYPA-UHFFFAOYSA-N
XLogP9.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.24
LogP ≤ 59.11
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 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]propanoate?
The IUPAC name of tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]propanoate (CID 101249230) is tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]propanoate.
What is the SMILES notation for tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]propanoate?
The canonical SMILES for tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]propanoate is Cc1ccc(S(=O)C(Cl)C2(C(C)C(=O)OC(C)(C)C)CCCCCCCCCCCCCC2)cc1.
What is the InChIKey of tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]propanoate?
The InChIKey is AYJNBVHWFLTYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49ClO3S/c1-24-18-20-26(21-19-24)35(33)28(31)30(25(2)27(32)34-29(3,4)5)22-16-14-12-10-8-6-7-9-11-13-15-17-23-30/h18-21,25,28H,6-17,22-23H2,1-5H3.
What are the key properties of tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]propanoate?
tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]propanoate has a molecular weight of 525.24 g/mol, XLogP of 9.11, 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]propanoate is sourced from PubChem (CID 101249230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).