2-[6-chloro-4-(4-methylsulfanylphenoxy)naphthalen-2-yl]acetic acid

C19H15ClO3S — CID 143992994

IUPAC2-[6-chloro-4-(4-methylsulfanylphenoxy)naphthalen-2-yl]acetic acid
SMILESCSc1ccc(Oc2cc(CC(=O)O)cc3ccc(Cl)cc23)cc1
InChIInChI=1S/C19H15ClO3S/c1-24-16-6-4-15(5-7-16)23-18-9-12(10-19(21)22)8-13-2-3-14(20)11-17(13)18/h2-9,11H,10H2,1H3,(H,21,22)
InChIKeyOBCGULOMQHHQBY-UHFFFAOYSA-N
MW358.85 g/mol
LogP5.63
Rot. Bonds5

About 2-[6-chloro-4-(4-methylsulfanylphenoxy)naphthalen-2-yl]acetic acid

2-[6-chloro-4-(4-methylsulfanylphenoxy)naphthalen-2-yl]acetic acid (PubChem CID 143992994) has the molecular formula C19H15ClO3S and a molecular weight of 358.85 g/mol. Its IUPAC name is 2-[6-chloro-4-(4-methylsulfanylphenoxy)naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-4-(4-methylsulfanylphenoxy)naphthalen-2-yl]acetic acid
PubChem CID143992994
Molecular FormulaC19H15ClO3S
Molecular Weight358.85 g/mol
Exact Mass358.04
IUPAC Name2-[6-chloro-4-(4-methylsulfanylphenoxy)naphthalen-2-yl]acetic acid
SMILESCSc1ccc(Oc2cc(CC(=O)O)cc3ccc(Cl)cc23)cc1
InChIInChI=1S/C19H15ClO3S/c1-24-16-6-4-15(5-7-16)23-18-9-12(10-19(21)22)8-13-2-3-14(20)11-17(13)18/h2-9,11H,10H2,1H3,(H,21,22)
InChIKeyOBCGULOMQHHQBY-UHFFFAOYSA-N
XLogP5.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.85
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4-methylsulfanylphenoxy)phenyl]acetic acid
CID 70507795
2-[4-[(5-ethylsulfanyl-2-pyridinyl)oxy]-6-methoxynaphthalen-2-yl]acetic acid
CID 143992958
2-[6-chloro-3-methyl-4-(3-methyl-4-methylsulfanylphenoxy)naphthalen-2-yl]acetic acid
CID 143993026
2-[6-bromo-4-[(5-ethylsulfanyl-2-pyridinyl)oxy]naphthalen-2-yl]acetic acid
CID 143992971
2-[6-chloro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid
CID 70234341
2-(7-chloro-3-methoxynaphthalen-2-yl)acetic acid
CID 117380053
2-[4-[2-(4-chlorophenoxy)ethylsulfanyl]phenyl]acetic acid
CID 64928357
5-amino-3-chloro-2-(4-methylsulfanylphenoxy)benzoic acid
CID 107197883
2-[3-(4-chlorophenoxy)-2-methyl-5-methylsulfanylindol-1-yl]acetic acid
CID 68617608
2-[4-[(3-bromo-5-methylsulfonyl-2-pyridinyl)oxy]-6-fluoronaphthalen-2-yl]acetic acid
CID 59326524
(7-fluoro-8-hydroxynaphthalen-2-yl) 4-methylsulfanylbenzoate
CID 169489337
2-[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]acetic acid
CID 139026989

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-4-(4-methylsulfanylphenoxy)naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-chloro-4-(4-methylsulfanylphenoxy)naphthalen-2-yl]acetic acid (CID 143992994) is 2-[6-chloro-4-(4-methylsulfanylphenoxy)naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-4-(4-methylsulfanylphenoxy)naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-4-(4-methylsulfanylphenoxy)naphthalen-2-yl]acetic acid is CSc1ccc(Oc2cc(CC(=O)O)cc3ccc(Cl)cc23)cc1.
What is the InChIKey of 2-[6-chloro-4-(4-methylsulfanylphenoxy)naphthalen-2-yl]acetic acid?
The InChIKey is OBCGULOMQHHQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO3S/c1-24-16-6-4-15(5-7-16)23-18-9-12(10-19(21)22)8-13-2-3-14(20)11-17(13)18/h2-9,11H,10H2,1H3,(H,21,22).
What are the key properties of 2-[6-chloro-4-(4-methylsulfanylphenoxy)naphthalen-2-yl]acetic acid?
2-[6-chloro-4-(4-methylsulfanylphenoxy)naphthalen-2-yl]acetic acid has a molecular weight of 358.85 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-4-(4-methylsulfanylphenoxy)naphthalen-2-yl]acetic acid is sourced from PubChem (CID 143992994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).