6-(4-chlorophenyl)sulfinyl-2-(4-methylphenoxy)hexanoic acid

C19H21ClO4S — CID 23181817

IUPAC6-(4-chlorophenyl)sulfinyl-2-(4-methylphenoxy)hexanoic acid
SMILESCc1ccc(OC(CCCCS(=O)c2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C19H21ClO4S/c1-14-5-9-16(10-6-14)24-18(19(21)22)4-2-3-13-25(23)17-11-7-15(20)8-12-17/h5-12,18H,2-4,13H2,1H3,(H,21,22)
InChIKeyADPCNMKZSFJMLM-UHFFFAOYSA-N
MW380.89 g/mol
LogP4.46
Rot. Bonds9

About 6-(4-chlorophenyl)sulfinyl-2-(4-methylphenoxy)hexanoic acid

6-(4-chlorophenyl)sulfinyl-2-(4-methylphenoxy)hexanoic acid (PubChem CID 23181817) has the molecular formula C19H21ClO4S and a molecular weight of 380.89 g/mol. Its IUPAC name is 6-(4-chlorophenyl)sulfinyl-2-(4-methylphenoxy)hexanoic acid.

Molecular Properties

Compound Name6-(4-chlorophenyl)sulfinyl-2-(4-methylphenoxy)hexanoic acid
PubChem CID23181817
Molecular FormulaC19H21ClO4S
Molecular Weight380.89 g/mol
Exact Mass380.08
IUPAC Name6-(4-chlorophenyl)sulfinyl-2-(4-methylphenoxy)hexanoic acid
SMILESCc1ccc(OC(CCCCS(=O)c2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C19H21ClO4S/c1-14-5-9-16(10-6-14)24-18(19(21)22)4-2-3-13-25(23)17-11-7-15(20)8-12-17/h5-12,18H,2-4,13H2,1H3,(H,21,22)
InChIKeyADPCNMKZSFJMLM-UHFFFAOYSA-N
XLogP4.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.89
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(4-chlorophenoxy)-2-(4-methylphenoxy)hexanoic acid
CID 19878772
8-(4-chlorophenoxy)-2-(4-methylphenoxy)octanoic acid
CID 19878843
2-(4-chlorophenoxy)-4-(methylamino)butanoic acid
CID 112518417
6-(4-chlorophenyl)sulfinylhexan-2-amine
CID 64659612
(2R)-3-(4-chloro-2-methylphenyl)-2-(4-methylphenoxy)propanoic acid
CID 100536865
2-(4-tert-butylphenoxy)-6-(4-chlorophenyl)sulfonylhexanoic acid
CID 67908028
(2S)-2-(4-chlorophenoxy)-4-phenoxybutanoic acid
CID 73347301
3-acetyloxy-2-(4-chlorophenoxy)propanoic acid
CID 172798358
7-(4-chlorophenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]heptanoic acid
CID 67908291
6-amino-2-(4-ethoxyphenoxy)hexanoic acid
CID 112745829
(2R)-2-(4-propan-2-ylphenoxy)hexanoic acid
CID 124564856
2-(4-chloro-2-methylphenoxy)-4-(4-chlorophenoxy)pentanedioic acid
CID 90997814

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)sulfinyl-2-(4-methylphenoxy)hexanoic acid?
The IUPAC name of 6-(4-chlorophenyl)sulfinyl-2-(4-methylphenoxy)hexanoic acid (CID 23181817) is 6-(4-chlorophenyl)sulfinyl-2-(4-methylphenoxy)hexanoic acid.
What is the SMILES notation for 6-(4-chlorophenyl)sulfinyl-2-(4-methylphenoxy)hexanoic acid?
The canonical SMILES for 6-(4-chlorophenyl)sulfinyl-2-(4-methylphenoxy)hexanoic acid is Cc1ccc(OC(CCCCS(=O)c2ccc(Cl)cc2)C(=O)O)cc1.
What is the InChIKey of 6-(4-chlorophenyl)sulfinyl-2-(4-methylphenoxy)hexanoic acid?
The InChIKey is ADPCNMKZSFJMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO4S/c1-14-5-9-16(10-6-14)24-18(19(21)22)4-2-3-13-25(23)17-11-7-15(20)8-12-17/h5-12,18H,2-4,13H2,1H3,(H,21,22).
What are the key properties of 6-(4-chlorophenyl)sulfinyl-2-(4-methylphenoxy)hexanoic acid?
6-(4-chlorophenyl)sulfinyl-2-(4-methylphenoxy)hexanoic acid has a molecular weight of 380.89 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)sulfinyl-2-(4-methylphenoxy)hexanoic acid is sourced from PubChem (CID 23181817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).