2-chloro-4-(4-octadecylphenyl)sulfanylphenol

C30H45ClOS — CID 19594398

IUPAC2-chloro-4-(4-octadecylphenyl)sulfanylphenol
SMILESCCCCCCCCCCCCCCCCCCc1ccc(Sc2ccc(O)c(Cl)c2)cc1
InChIInChI=1S/C30H45ClOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-21-27(22-20-26)33-28-23-24-30(32)29(31)25-28/h19-25,32H,2-18H2,1H3
InChIKeyXSOAUCYPOGTQPZ-UHFFFAOYSA-N
MW489.21 g/mol
LogP11.00
Rot. Bonds19

About 2-chloro-4-(4-octadecylphenyl)sulfanylphenol

2-chloro-4-(4-octadecylphenyl)sulfanylphenol (PubChem CID 19594398) has the molecular formula C30H45ClOS and a molecular weight of 489.21 g/mol. Its IUPAC name is 2-chloro-4-(4-octadecylphenyl)sulfanylphenol.

Molecular Properties

Compound Name2-chloro-4-(4-octadecylphenyl)sulfanylphenol
PubChem CID19594398
Molecular FormulaC30H45ClOS
Molecular Weight489.21 g/mol
Exact Mass488.29
IUPAC Name2-chloro-4-(4-octadecylphenyl)sulfanylphenol
SMILESCCCCCCCCCCCCCCCCCCc1ccc(Sc2ccc(O)c(Cl)c2)cc1
InChIInChI=1S/C30H45ClOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-21-27(22-20-26)33-28-23-24-30(32)29(31)25-28/h19-25,32H,2-18H2,1H3
InChIKeyXSOAUCYPOGTQPZ-UHFFFAOYSA-N
XLogP11.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.21
LogP ≤ 511.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-octadecylphenyl)sulfanylphenol?
The IUPAC name of 2-chloro-4-(4-octadecylphenyl)sulfanylphenol (CID 19594398) is 2-chloro-4-(4-octadecylphenyl)sulfanylphenol.
What is the SMILES notation for 2-chloro-4-(4-octadecylphenyl)sulfanylphenol?
The canonical SMILES for 2-chloro-4-(4-octadecylphenyl)sulfanylphenol is CCCCCCCCCCCCCCCCCCc1ccc(Sc2ccc(O)c(Cl)c2)cc1.
What is the InChIKey of 2-chloro-4-(4-octadecylphenyl)sulfanylphenol?
The InChIKey is XSOAUCYPOGTQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45ClOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-21-27(22-20-26)33-28-23-24-30(32)29(31)25-28/h19-25,32H,2-18H2,1H3.
What are the key properties of 2-chloro-4-(4-octadecylphenyl)sulfanylphenol?
2-chloro-4-(4-octadecylphenyl)sulfanylphenol has a molecular weight of 489.21 g/mol, XLogP of 11.00, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-octadecylphenyl)sulfanylphenol is sourced from PubChem (CID 19594398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).