3,4-bis(3-naphthalen-2-ylsulfanylpropyl)phthalic acid

C34H30O4S2 — CID 54209414

IUPAC3,4-bis(3-naphthalen-2-ylsulfanylpropyl)phthalic acid
SMILESO=C(O)c1ccc(CCCSc2ccc3ccccc3c2)c(CCCSc2ccc3ccccc3c2)c1C(=O)O
InChIInChI=1S/C34H30O4S2/c35-33(36)31-18-15-25(11-5-19-39-28-16-13-23-7-1-3-9-26(23)21-28)30(32(31)34(37)38)12-6-20-40-29-17-14-24-8-2-4-10-27(24)22-29/h1-4,7-10,13-18,21-22H,5-6,11-12,19-20H2,(H,35,36)(H,37,38)
InChIKeyPUWMZSHIKYBKSW-UHFFFAOYSA-N
MW566.74 g/mol
LogP8.84
Rot. Bonds12

About 3,4-bis(3-naphthalen-2-ylsulfanylpropyl)phthalic acid

3,4-bis(3-naphthalen-2-ylsulfanylpropyl)phthalic acid (PubChem CID 54209414) has the molecular formula C34H30O4S2 and a molecular weight of 566.74 g/mol. Its IUPAC name is 3,4-bis(3-naphthalen-2-ylsulfanylpropyl)phthalic acid.

Molecular Properties

Compound Name3,4-bis(3-naphthalen-2-ylsulfanylpropyl)phthalic acid
PubChem CID54209414
Molecular FormulaC34H30O4S2
Molecular Weight566.74 g/mol
Exact Mass566.16
IUPAC Name3,4-bis(3-naphthalen-2-ylsulfanylpropyl)phthalic acid
SMILESO=C(O)c1ccc(CCCSc2ccc3ccccc3c2)c(CCCSc2ccc3ccccc3c2)c1C(=O)O
InChIInChI=1S/C34H30O4S2/c35-33(36)31-18-15-25(11-5-19-39-28-16-13-23-7-1-3-9-26(23)21-28)30(32(31)34(37)38)12-6-20-40-29-17-14-24-8-2-4-10-27(24)22-29/h1-4,7-10,13-18,21-22H,5-6,11-12,19-20H2,(H,35,36)(H,37,38)
InChIKeyPUWMZSHIKYBKSW-UHFFFAOYSA-N
XLogP8.84
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.74
LogP ≤ 58.84
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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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(3-naphthalen-2-ylsulfanylpropyl)phthalic acid?
The IUPAC name of 3,4-bis(3-naphthalen-2-ylsulfanylpropyl)phthalic acid (CID 54209414) is 3,4-bis(3-naphthalen-2-ylsulfanylpropyl)phthalic acid.
What is the SMILES notation for 3,4-bis(3-naphthalen-2-ylsulfanylpropyl)phthalic acid?
The canonical SMILES for 3,4-bis(3-naphthalen-2-ylsulfanylpropyl)phthalic acid is O=C(O)c1ccc(CCCSc2ccc3ccccc3c2)c(CCCSc2ccc3ccccc3c2)c1C(=O)O.
What is the InChIKey of 3,4-bis(3-naphthalen-2-ylsulfanylpropyl)phthalic acid?
The InChIKey is PUWMZSHIKYBKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30O4S2/c35-33(36)31-18-15-25(11-5-19-39-28-16-13-23-7-1-3-9-26(23)21-28)30(32(31)34(37)38)12-6-20-40-29-17-14-24-8-2-4-10-27(24)22-29/h1-4,7-10,13-18,21-22H,5-6,11-12,19-20H2,(H,35,36)(H,37,38).
What are the key properties of 3,4-bis(3-naphthalen-2-ylsulfanylpropyl)phthalic acid?
3,4-bis(3-naphthalen-2-ylsulfanylpropyl)phthalic acid has a molecular weight of 566.74 g/mol, XLogP of 8.84, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(3-naphthalen-2-ylsulfanylpropyl)phthalic acid is sourced from PubChem (CID 54209414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).