2-[2-chloro-5-(3,5-dimethoxyphenyl)sulfanylphenyl]acetic acid

C16H15ClO4S — CID 15512442

IUPAC2-[2-chloro-5-(3,5-dimethoxyphenyl)sulfanylphenyl]acetic acid
SMILESCOc1cc(OC)cc(Sc2ccc(Cl)c(CC(=O)O)c2)c1
InChIInChI=1S/C16H15ClO4S/c1-20-11-7-12(21-2)9-14(8-11)22-13-3-4-15(17)10(5-13)6-16(18)19/h3-5,7-9H,6H2,1-2H3,(H,18,19)
InChIKeySQJCFOSTBYJWPF-UHFFFAOYSA-N
MW338.81 g/mol
LogP4.14
Rot. Bonds6

About 2-[2-chloro-5-(3,5-dimethoxyphenyl)sulfanylphenyl]acetic acid

2-[2-chloro-5-(3,5-dimethoxyphenyl)sulfanylphenyl]acetic acid (PubChem CID 15512442) has the molecular formula C16H15ClO4S and a molecular weight of 338.81 g/mol. Its IUPAC name is 2-[2-chloro-5-(3,5-dimethoxyphenyl)sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-5-(3,5-dimethoxyphenyl)sulfanylphenyl]acetic acid
PubChem CID15512442
Molecular FormulaC16H15ClO4S
Molecular Weight338.81 g/mol
Exact Mass338.04
IUPAC Name2-[2-chloro-5-(3,5-dimethoxyphenyl)sulfanylphenyl]acetic acid
SMILESCOc1cc(OC)cc(Sc2ccc(Cl)c(CC(=O)O)c2)c1
InChIInChI=1S/C16H15ClO4S/c1-20-11-7-12(21-2)9-14(8-11)22-13-3-4-15(17)10(5-13)6-16(18)19/h3-5,7-9H,6H2,1-2H3,(H,18,19)
InChIKeySQJCFOSTBYJWPF-UHFFFAOYSA-N
XLogP4.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.81
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-chloro-5-(4-iodophenyl)sulfanylphenyl]acetic acid
CID 91876752
2-[2-ethyl-5-(4-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879151
2-[4-(4-methoxyphenyl)sulfanyl-2-methylphenyl]acetic acid
CID 91878952
1,3-dimethoxy-5-(4-methoxyphenyl)sulfanylbenzene
CID 176734451
1,3-dimethoxy-5-phenylsulfanylbenzene
CID 122365183
2-[5-(4-iodophenyl)sulfanyl-2-methoxyphenyl]acetic acid
CID 91877906
2-(3,4-dichlorophenyl)sulfanyl-4-methoxybenzoic acid
CID 81308961
2-[5-(4-chlorophenyl)sulfanyl-2-cyanophenyl]acetic acid
CID 91876764
4-[4-(carboxymethyl)-3-methoxyphenyl]sulfanylbenzoic acid
CID 91878652
2-[(2-chloro-5-methoxyphenyl)methyl]propanedioic acid
CID 67770104
2-(2,5-dichloro-4-methoxyphenyl)acetic acid
CID 5202225
2-[4-(2-chloro-5-methoxyphenyl)phenyl]acetic acid
CID 54758883

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(3,5-dimethoxyphenyl)sulfanylphenyl]acetic acid?
The IUPAC name of 2-[2-chloro-5-(3,5-dimethoxyphenyl)sulfanylphenyl]acetic acid (CID 15512442) is 2-[2-chloro-5-(3,5-dimethoxyphenyl)sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[2-chloro-5-(3,5-dimethoxyphenyl)sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[2-chloro-5-(3,5-dimethoxyphenyl)sulfanylphenyl]acetic acid is COc1cc(OC)cc(Sc2ccc(Cl)c(CC(=O)O)c2)c1.
What is the InChIKey of 2-[2-chloro-5-(3,5-dimethoxyphenyl)sulfanylphenyl]acetic acid?
The InChIKey is SQJCFOSTBYJWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO4S/c1-20-11-7-12(21-2)9-14(8-11)22-13-3-4-15(17)10(5-13)6-16(18)19/h3-5,7-9H,6H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-chloro-5-(3,5-dimethoxyphenyl)sulfanylphenyl]acetic acid?
2-[2-chloro-5-(3,5-dimethoxyphenyl)sulfanylphenyl]acetic acid has a molecular weight of 338.81 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(3,5-dimethoxyphenyl)sulfanylphenyl]acetic acid is sourced from PubChem (CID 15512442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).