4-[(4-chlorophenyl)methylsulfanyl]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid

C18H19ClO4S — CID 70486056

IUPAC4-[(4-chlorophenyl)methylsulfanyl]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid
SMILESCC(CCSCc1ccc(Cl)cc1)(Oc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C18H19ClO4S/c1-18(17(21)22,23-16-8-6-15(20)7-9-16)10-11-24-12-13-2-4-14(19)5-3-13/h2-9,20H,10-12H2,1H3,(H,21,22)
InChIKeyPRHSIESNWNXEOA-UHFFFAOYSA-N
MW366.87 g/mol
LogP4.59
Rot. Bonds8

About 4-[(4-chlorophenyl)methylsulfanyl]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid

4-[(4-chlorophenyl)methylsulfanyl]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid (PubChem CID 70486056) has the molecular formula C18H19ClO4S and a molecular weight of 366.87 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylsulfanyl]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylsulfanyl]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid
PubChem CID70486056
Molecular FormulaC18H19ClO4S
Molecular Weight366.87 g/mol
Exact Mass366.07
IUPAC Name4-[(4-chlorophenyl)methylsulfanyl]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid
SMILESCC(CCSCc1ccc(Cl)cc1)(Oc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C18H19ClO4S/c1-18(17(21)22,23-16-8-6-15(20)7-9-16)10-11-24-12-13-2-4-14(19)5-3-13/h2-9,20H,10-12H2,1H3,(H,21,22)
InChIKeyPRHSIESNWNXEOA-UHFFFAOYSA-N
XLogP4.59
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]benzoic acid
CID 45409305
4-[(4-bromophenyl)methoxy]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid
CID 70537207
3-(4-chlorophenyl)-2-methyl-2-(4-phenoxyphenoxy)propanoic acid
CID 10619958
2-(4-hydroxyphenoxy)-2-methyl-3-phenylpropanoic acid
CID 22261112
5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 114791822
5-benzamido-2-(4-chlorophenoxy)-2-methylpentanoic acid
CID 70276943
3-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-2-methylpropanoic acid
CID 114790011
4-[(2-chlorophenyl)methylsulfonyl]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid
CID 70409293
2-(4-chlorophenoxy)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-methylpropanamide
CID 100518024
CID 131878857
CID 131878857
2-(4-ethylphenoxy)-2-methyloctanoic acid
CID 175308867
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid
CID 61261362

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid?
The IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid (CID 70486056) is 4-[(4-chlorophenyl)methylsulfanyl]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid.
What is the SMILES notation for 4-[(4-chlorophenyl)methylsulfanyl]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid?
The canonical SMILES for 4-[(4-chlorophenyl)methylsulfanyl]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid is CC(CCSCc1ccc(Cl)cc1)(Oc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 4-[(4-chlorophenyl)methylsulfanyl]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid?
The InChIKey is PRHSIESNWNXEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO4S/c1-18(17(21)22,23-16-8-6-15(20)7-9-16)10-11-24-12-13-2-4-14(19)5-3-13/h2-9,20H,10-12H2,1H3,(H,21,22).
What are the key properties of 4-[(4-chlorophenyl)methylsulfanyl]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid?
4-[(4-chlorophenyl)methylsulfanyl]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid has a molecular weight of 366.87 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylsulfanyl]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid is sourced from PubChem (CID 70486056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).