4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]benzoic acid

C16H13ClO3S — CID 66361709

IUPAC4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccc(SCC2Cc3cc(Cl)ccc3O2)cc1
InChIInChI=1S/C16H13ClO3S/c17-12-3-6-15-11(7-12)8-13(20-15)9-21-14-4-1-10(2-5-14)16(18)19/h1-7,13H,8-9H2,(H,18,19)
InChIKeyPMYKUEAULMNTSG-UHFFFAOYSA-N
MW320.80 g/mol
LogP4.13
Rot. Bonds4

About 4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]benzoic acid

4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]benzoic acid (PubChem CID 66361709) has the molecular formula C16H13ClO3S and a molecular weight of 320.80 g/mol. Its IUPAC name is 4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]benzoic acid
PubChem CID66361709
Molecular FormulaC16H13ClO3S
Molecular Weight320.80 g/mol
Exact Mass320.03
IUPAC Name4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccc(SCC2Cc3cc(Cl)ccc3O2)cc1
InChIInChI=1S/C16H13ClO3S/c17-12-3-6-15-11(7-12)8-13(20-15)9-21-14-4-1-10(2-5-14)16(18)19/h1-7,13H,8-9H2,(H,18,19)
InChIKeyPMYKUEAULMNTSG-UHFFFAOYSA-N
XLogP4.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-(2-(Benzyloxy)-5-chlorophenyl)thiophen-2-yl)benzoic acid
CID 9868012
8-Chloro-4H-thieno[3,2-c]chromene-2-carboxylic acid
CID 93983527
Sodium 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]thiophene-3-carboxylate
CID 44455131
Sodium 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]thiophene-2-carboxylate
CID 44455167
5-(5-Chloro-2-methoxyphenyl)thiophene-2-carboxylic acid
CID 16060153
3-[3-(5-Chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-4-fluorobenzoic acid
CID 9954846
7-benzylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934953
5-Chloro-2-phenylsulfanyl-1-benzofuran
CID 102503537
2-(5-Chloro-2-methoxyphenyl)-2-phenylsulfanylacetic acid
CID 155933420
(E)-3-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid
CID 20988780
(E)-3-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid
CID 22686599
2-[2-(3-Chloro-4-fluorophenyl)sulfanylethoxy]benzoic acid
CID 43532458

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]benzoic acid?
The IUPAC name of 4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]benzoic acid (CID 66361709) is 4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]benzoic acid?
The canonical SMILES for 4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]benzoic acid is O=C(O)c1ccc(SCC2Cc3cc(Cl)ccc3O2)cc1.
What is the InChIKey of 4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]benzoic acid?
The InChIKey is PMYKUEAULMNTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO3S/c17-12-3-6-15-11(7-12)8-13(20-15)9-21-14-4-1-10(2-5-14)16(18)19/h1-7,13H,8-9H2,(H,18,19).
What are the key properties of 4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]benzoic acid?
4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]benzoic acid has a molecular weight of 320.80 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 66361709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).