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

C33H55ClO3S — CID 101249231

IUPACtert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]hexanoate
SMILESCCCCC(C(=O)OC(C)(C)C)C1(C(Cl)S(=O)c2ccc(C)cc2)CCCCCCCCCCCCCC1
InChIInChI=1S/C33H55ClO3S/c1-6-7-20-29(30(35)37-32(3,4)5)33(31(34)38(36)28-23-21-27(2)22-24-28)25-18-16-14-12-10-8-9-11-13-15-17-19-26-33/h21-24,29,31H,6-20,25-26H2,1-5H3
InChIKeyHPERKWPHVAPTPO-UHFFFAOYSA-N
MW567.32 g/mol
LogP10.28
Rot. Bonds8

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

tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]hexanoate (PubChem CID 101249231) has the molecular formula C33H55ClO3S and a molecular weight of 567.32 g/mol. Its IUPAC name is tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]hexanoate.

Molecular Properties

Compound Nametert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]hexanoate
PubChem CID101249231
Molecular FormulaC33H55ClO3S
Molecular Weight567.32 g/mol
Exact Mass566.36
IUPAC Nametert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]hexanoate
SMILESCCCCC(C(=O)OC(C)(C)C)C1(C(Cl)S(=O)c2ccc(C)cc2)CCCCCCCCCCCCCC1
InChIInChI=1S/C33H55ClO3S/c1-6-7-20-29(30(35)37-32(3,4)5)33(31(34)38(36)28-23-21-27(2)22-24-28)25-18-16-14-12-10-8-9-11-13-15-17-19-26-33/h21-24,29,31H,6-20,25-26H2,1-5H3
InChIKeyHPERKWPHVAPTPO-UHFFFAOYSA-N
XLogP10.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.32
LogP ≤ 510.28
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]hexanoate?
The IUPAC name of tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]hexanoate (CID 101249231) is tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]hexanoate.
What is the SMILES notation for tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]hexanoate?
The canonical SMILES for tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]hexanoate is CCCCC(C(=O)OC(C)(C)C)C1(C(Cl)S(=O)c2ccc(C)cc2)CCCCCCCCCCCCCC1.
What is the InChIKey of tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]hexanoate?
The InChIKey is HPERKWPHVAPTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H55ClO3S/c1-6-7-20-29(30(35)37-32(3,4)5)33(31(34)38(36)28-23-21-27(2)22-24-28)25-18-16-14-12-10-8-9-11-13-15-17-19-26-33/h21-24,29,31H,6-20,25-26H2,1-5H3.
What are the key properties of tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]hexanoate?
tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]hexanoate has a molecular weight of 567.32 g/mol, XLogP of 10.28, 8 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]hexanoate is sourced from PubChem (CID 101249231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).