[4-(4-nonylsulfanylphenyl)phenyl] 2-chloro-3-methylpentanoate

C27H37ClO2S — CID 88625404

IUPAC[4-(4-nonylsulfanylphenyl)phenyl] 2-chloro-3-methylpentanoate
SMILESCCCCCCCCCSc1ccc(-c2ccc(OC(=O)C(Cl)C(C)CC)cc2)cc1
InChIInChI=1S/C27H37ClO2S/c1-4-6-7-8-9-10-11-20-31-25-18-14-23(15-19-25)22-12-16-24(17-13-22)30-27(29)26(28)21(3)5-2/h12-19,21,26H,4-11,20H2,1-3H3
InChIKeyRHWQHTRYHARLBQ-UHFFFAOYSA-N
MW461.11 g/mol
LogP8.76
Rot. Bonds14

About [4-(4-nonylsulfanylphenyl)phenyl] 2-chloro-3-methylpentanoate

[4-(4-nonylsulfanylphenyl)phenyl] 2-chloro-3-methylpentanoate (PubChem CID 88625404) has the molecular formula C27H37ClO2S and a molecular weight of 461.11 g/mol. Its IUPAC name is [4-(4-nonylsulfanylphenyl)phenyl] 2-chloro-3-methylpentanoate.

Molecular Properties

Compound Name[4-(4-nonylsulfanylphenyl)phenyl] 2-chloro-3-methylpentanoate
PubChem CID88625404
Molecular FormulaC27H37ClO2S
Molecular Weight461.11 g/mol
Exact Mass460.22
IUPAC Name[4-(4-nonylsulfanylphenyl)phenyl] 2-chloro-3-methylpentanoate
SMILESCCCCCCCCCSc1ccc(-c2ccc(OC(=O)C(Cl)C(C)CC)cc2)cc1
InChIInChI=1S/C27H37ClO2S/c1-4-6-7-8-9-10-11-20-31-25-18-14-23(15-19-25)22-12-16-24(17-13-22)30-27(29)26(28)21(3)5-2/h12-19,21,26H,4-11,20H2,1-3H3
InChIKeyRHWQHTRYHARLBQ-UHFFFAOYSA-N
XLogP8.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.11
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-3-methylpentanoate
CID 54454849
[4-(4-octoxycarbonyloxyphenyl)phenyl] (2R,3S)-2-chloro-3-methylpentanoate
CID 22837086
[4-(4-heptylphenyl)phenyl] 2-chloro-3-methylpentanoate
CID 139882355
[4-(4-octylsulfanylphenyl)phenyl] carbonochloridate
CID 88626072
[4-(4-oct-3-enylsulfanylphenyl)phenyl] 2-chloro-3-methylbutanoate
CID 173395301
octyl [4-(4-octylsulfanylphenyl)phenyl] carbonate
CID 70386865
[4-(4-decylsulfanylphenyl)phenyl] 4-(4-octylsulfanylphenyl)benzoate
CID 70387911
[4-(4-pentylsulfanylphenyl)phenyl] 4-(4-pentylsulfanylphenyl)benzoate
CID 70387521
[4-(4-hexoxyphenyl)phenyl] 2-chloro-3,7-dimethyloctanoate
CID 139882299
[4-[4-(5-nonyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3-methylpentanoate
CID 88640010
[4-(4-undec-10-enoxyphenyl)phenyl] (2S,3S)-2-chloro-3-methylpentanoate
CID 100938948
[4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate;[4-(2-hexylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate
CID 158114038

Frequently Asked Questions

What is the IUPAC name of [4-(4-nonylsulfanylphenyl)phenyl] 2-chloro-3-methylpentanoate?
The IUPAC name of [4-(4-nonylsulfanylphenyl)phenyl] 2-chloro-3-methylpentanoate (CID 88625404) is [4-(4-nonylsulfanylphenyl)phenyl] 2-chloro-3-methylpentanoate.
What is the SMILES notation for [4-(4-nonylsulfanylphenyl)phenyl] 2-chloro-3-methylpentanoate?
The canonical SMILES for [4-(4-nonylsulfanylphenyl)phenyl] 2-chloro-3-methylpentanoate is CCCCCCCCCSc1ccc(-c2ccc(OC(=O)C(Cl)C(C)CC)cc2)cc1.
What is the InChIKey of [4-(4-nonylsulfanylphenyl)phenyl] 2-chloro-3-methylpentanoate?
The InChIKey is RHWQHTRYHARLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClO2S/c1-4-6-7-8-9-10-11-20-31-25-18-14-23(15-19-25)22-12-16-24(17-13-22)30-27(29)26(28)21(3)5-2/h12-19,21,26H,4-11,20H2,1-3H3.
What are the key properties of [4-(4-nonylsulfanylphenyl)phenyl] 2-chloro-3-methylpentanoate?
[4-(4-nonylsulfanylphenyl)phenyl] 2-chloro-3-methylpentanoate has a molecular weight of 461.11 g/mol, XLogP of 8.76, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nonylsulfanylphenyl)phenyl] 2-chloro-3-methylpentanoate is sourced from PubChem (CID 88625404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).