[4-(4-octylsulfanylphenyl)phenyl] carbonochloridate

C21H25ClO2S — CID 88626072

IUPAC[4-(4-octylsulfanylphenyl)phenyl] carbonochloridate
SMILESCCCCCCCCSc1ccc(-c2ccc(OC(=O)Cl)cc2)cc1
InChIInChI=1S/C21H25ClO2S/c1-2-3-4-5-6-7-16-25-20-14-10-18(11-15-20)17-8-12-19(13-9-17)24-21(22)23/h8-15H,2-7,16H2,1H3
InChIKeyKXVWBCKPGDYXCC-UHFFFAOYSA-N
MW376.95 g/mol
LogP7.54
Rot. Bonds10

About [4-(4-octylsulfanylphenyl)phenyl] carbonochloridate

[4-(4-octylsulfanylphenyl)phenyl] carbonochloridate (PubChem CID 88626072) has the molecular formula C21H25ClO2S and a molecular weight of 376.95 g/mol. Its IUPAC name is [4-(4-octylsulfanylphenyl)phenyl] carbonochloridate.

Molecular Properties

Compound Name[4-(4-octylsulfanylphenyl)phenyl] carbonochloridate
PubChem CID88626072
Molecular FormulaC21H25ClO2S
Molecular Weight376.95 g/mol
Exact Mass376.13
IUPAC Name[4-(4-octylsulfanylphenyl)phenyl] carbonochloridate
SMILESCCCCCCCCSc1ccc(-c2ccc(OC(=O)Cl)cc2)cc1
InChIInChI=1S/C21H25ClO2S/c1-2-3-4-5-6-7-16-25-20-14-10-18(11-15-20)17-8-12-19(13-9-17)24-21(22)23/h8-15H,2-7,16H2,1H3
InChIKeyKXVWBCKPGDYXCC-UHFFFAOYSA-N
XLogP7.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.95
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-decylsulfanylphenyl)phenyl] 4-(4-octylsulfanylphenyl)benzoate
CID 70387911
octyl [4-(4-octylsulfanylphenyl)phenyl] carbonate
CID 70386865
[4-(4-pentylsulfanylphenyl)phenyl] 4-(4-pentylsulfanylphenyl)benzoate
CID 70387521
[4-(4-nonylsulfanylphenyl)phenyl] 2-chloro-3-methylpentanoate
CID 88625404
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
1-dodecylsulfanyl-4-(4-pentoxyphenyl)benzene
CID 70387892
1-pentoxy-4-(4-undecylsulfanylphenyl)benzene
CID 70386945
1-[4-(4-octylsulfanylphenyl)phenyl]ethanone
CID 70461281
S-[4-(4-decylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-heptylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-hexylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-nonylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-octylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-pentylsulfanylphenyl)phenyl] octanethioate
CID 173395530
[4-(5-ethylpyrimidin-2-yl)phenyl] 4-(4-hexylsulfanylphenyl)benzoate
CID 70386863
[4-(5-ethylpyrimidin-2-yl)phenyl] 4-(4-undecylsulfanylphenyl)benzoate
CID 70387481
1-ethylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387966

Frequently Asked Questions

What is the IUPAC name of [4-(4-octylsulfanylphenyl)phenyl] carbonochloridate?
The IUPAC name of [4-(4-octylsulfanylphenyl)phenyl] carbonochloridate (CID 88626072) is [4-(4-octylsulfanylphenyl)phenyl] carbonochloridate.
What is the SMILES notation for [4-(4-octylsulfanylphenyl)phenyl] carbonochloridate?
The canonical SMILES for [4-(4-octylsulfanylphenyl)phenyl] carbonochloridate is CCCCCCCCSc1ccc(-c2ccc(OC(=O)Cl)cc2)cc1.
What is the InChIKey of [4-(4-octylsulfanylphenyl)phenyl] carbonochloridate?
The InChIKey is KXVWBCKPGDYXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClO2S/c1-2-3-4-5-6-7-16-25-20-14-10-18(11-15-20)17-8-12-19(13-9-17)24-21(22)23/h8-15H,2-7,16H2,1H3.
What are the key properties of [4-(4-octylsulfanylphenyl)phenyl] carbonochloridate?
[4-(4-octylsulfanylphenyl)phenyl] carbonochloridate has a molecular weight of 376.95 g/mol, XLogP of 7.54, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-octylsulfanylphenyl)phenyl] carbonochloridate is sourced from PubChem (CID 88626072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).