bis[3-(4-tert-butylphenoxy)-4-chloropentan-2-yl] sulfite

C30H44Cl2O5S — CID 23616643

IUPACbis[3-(4-tert-butylphenoxy)-4-chloropentan-2-yl] sulfite
SMILESCC(Cl)C(Oc1ccc(C(C)(C)C)cc1)C(C)OS(=O)OC(C)C(Oc1ccc(C(C)(C)C)cc1)C(C)Cl
InChIInChI=1S/C30H44Cl2O5S/c1-19(31)27(34-25-15-11-23(12-16-25)29(5,6)7)21(3)36-38(33)37-22(4)28(20(2)32)35-26-17-13-24(14-18-26)30(8,9)10/h11-22,27-28H,1-10H3
InChIKeyNSZVATZXCYLUEP-UHFFFAOYSA-N
MW587.65 g/mol
LogP8.12
Rot. Bonds12

About bis[3-(4-tert-butylphenoxy)-4-chloropentan-2-yl] sulfite

bis[3-(4-tert-butylphenoxy)-4-chloropentan-2-yl] sulfite (PubChem CID 23616643) has the molecular formula C30H44Cl2O5S and a molecular weight of 587.65 g/mol. Its IUPAC name is bis[3-(4-tert-butylphenoxy)-4-chloropentan-2-yl] sulfite.

Molecular Properties

Compound Namebis[3-(4-tert-butylphenoxy)-4-chloropentan-2-yl] sulfite
PubChem CID23616643
Molecular FormulaC30H44Cl2O5S
Molecular Weight587.65 g/mol
Exact Mass586.23
IUPAC Namebis[3-(4-tert-butylphenoxy)-4-chloropentan-2-yl] sulfite
SMILESCC(Cl)C(Oc1ccc(C(C)(C)C)cc1)C(C)OS(=O)OC(C)C(Oc1ccc(C(C)(C)C)cc1)C(C)Cl
InChIInChI=1S/C30H44Cl2O5S/c1-19(31)27(34-25-15-11-23(12-16-25)29(5,6)7)21(3)36-38(33)37-22(4)28(20(2)32)35-26-17-13-24(14-18-26)30(8,9)10/h11-22,27-28H,1-10H3
InChIKeyNSZVATZXCYLUEP-UHFFFAOYSA-N
XLogP8.12
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.65
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-4-(3-methylbutan-2-yloxy)benzene
CID 142044408
2-(4-tert-butylphenoxy)propanal
CID 163955562
2-(4-tert-butylphenoxy)propanoate
CID 71431991
bis(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium
CID 157275746
2-(4-tert-butylphenoxy)-N-propan-2-ylpropanamide
CID 16620513
2-(4-tert-butylphenoxy)-N-ethylpentan-3-amine
CID 55193637
N-[2-(4-tert-butylphenoxy)propyl]-2-methylpropan-1-amine
CID 63496080
2-(4-tert-butylphenoxy)-N,N-diethylpropanamide
CID 19204171
(2R)-2-(4-tert-butylphenoxy)-N-ethylpropanamide
CID 94033716
[2-(2-acetylhydrazinyl)-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate
CID 8984621
N'-[2-(4-tert-butylphenoxy)propanoyl]-3-methylbutanehydrazide
CID 46423863
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-tert-butylphenoxy)propanoate
CID 2960848

Frequently Asked Questions

What is the IUPAC name of bis[3-(4-tert-butylphenoxy)-4-chloropentan-2-yl] sulfite?
The IUPAC name of bis[3-(4-tert-butylphenoxy)-4-chloropentan-2-yl] sulfite (CID 23616643) is bis[3-(4-tert-butylphenoxy)-4-chloropentan-2-yl] sulfite.
What is the SMILES notation for bis[3-(4-tert-butylphenoxy)-4-chloropentan-2-yl] sulfite?
The canonical SMILES for bis[3-(4-tert-butylphenoxy)-4-chloropentan-2-yl] sulfite is CC(Cl)C(Oc1ccc(C(C)(C)C)cc1)C(C)OS(=O)OC(C)C(Oc1ccc(C(C)(C)C)cc1)C(C)Cl.
What is the InChIKey of bis[3-(4-tert-butylphenoxy)-4-chloropentan-2-yl] sulfite?
The InChIKey is NSZVATZXCYLUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44Cl2O5S/c1-19(31)27(34-25-15-11-23(12-16-25)29(5,6)7)21(3)36-38(33)37-22(4)28(20(2)32)35-26-17-13-24(14-18-26)30(8,9)10/h11-22,27-28H,1-10H3.
What are the key properties of bis[3-(4-tert-butylphenoxy)-4-chloropentan-2-yl] sulfite?
bis[3-(4-tert-butylphenoxy)-4-chloropentan-2-yl] sulfite has a molecular weight of 587.65 g/mol, XLogP of 8.12, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(4-tert-butylphenoxy)-4-chloropentan-2-yl] sulfite is sourced from PubChem (CID 23616643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).