2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid

C22H18O4S2 — CID 4101619

IUPAC2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCc1ccc(CSc2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H18O4S2/c23-21(24)17-5-1-3-7-19(17)27-13-15-9-11-16(12-10-15)14-28-20-8-4-2-6-18(20)22(25)26/h1-12H,13-14H2,(H,23,24)(H,25,26)
InChIKeyYIDSOOUBHDTRDT-UHFFFAOYSA-N
MW410.52 g/mol
LogP5.67
Rot. Bonds8

About 2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid

2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid (PubChem CID 4101619) has the molecular formula C22H18O4S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
PubChem CID4101619
Molecular FormulaC22H18O4S2
Molecular Weight410.52 g/mol
Exact Mass410.06
IUPAC Name2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCc1ccc(CSc2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H18O4S2/c23-21(24)17-5-1-3-7-19(17)27-13-15-9-11-16(12-10-15)14-28-20-8-4-2-6-18(20)22(25)26/h1-12H,13-14H2,(H,23,24)(H,25,26)
InChIKeyYIDSOOUBHDTRDT-UHFFFAOYSA-N
XLogP5.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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2-(2-methylpropylsulfanyl)benzoic acid
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2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid?
The IUPAC name of 2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid (CID 4101619) is 2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid?
The canonical SMILES for 2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid is O=C(O)c1ccccc1SCc1ccc(CSc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid?
The InChIKey is YIDSOOUBHDTRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O4S2/c23-21(24)17-5-1-3-7-19(17)27-13-15-9-11-16(12-10-15)14-28-20-8-4-2-6-18(20)22(25)26/h1-12H,13-14H2,(H,23,24)(H,25,26).
What are the key properties of 2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid?
2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid has a molecular weight of 410.52 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 4101619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).