4-methoxy-2-pyren-1-ylsulfanylbenzoic acid

C24H16O3S — CID 134864733

IUPAC4-methoxy-2-pyren-1-ylsulfanylbenzoic acid
SMILESCOc1ccc(C(=O)O)c(Sc2ccc3ccc4cccc5ccc2c3c45)c1
InChIInChI=1S/C24H16O3S/c1-27-17-9-11-19(24(25)26)21(13-17)28-20-12-8-16-6-5-14-3-2-4-15-7-10-18(20)23(16)22(14)15/h2-13H,1H3,(H,25,26)
InChIKeyFTYPDUJUCWTDOJ-UHFFFAOYSA-N
MW384.46 g/mol
LogP6.44
Rot. Bonds4

About 4-methoxy-2-pyren-1-ylsulfanylbenzoic acid

4-methoxy-2-pyren-1-ylsulfanylbenzoic acid (PubChem CID 134864733) has the molecular formula C24H16O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 4-methoxy-2-pyren-1-ylsulfanylbenzoic acid.

Molecular Properties

Compound Name4-methoxy-2-pyren-1-ylsulfanylbenzoic acid
PubChem CID134864733
Molecular FormulaC24H16O3S
Molecular Weight384.46 g/mol
Exact Mass384.08
IUPAC Name4-methoxy-2-pyren-1-ylsulfanylbenzoic acid
SMILESCOc1ccc(C(=O)O)c(Sc2ccc3ccc4cccc5ccc2c3c45)c1
InChIInChI=1S/C24H16O3S/c1-27-17-9-11-19(24(25)26)21(13-17)28-20-12-8-16-6-5-14-3-2-4-15-7-10-18(20)23(16)22(14)15/h2-13H,1H3,(H,25,26)
InChIKeyFTYPDUJUCWTDOJ-UHFFFAOYSA-N
XLogP6.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.46
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(2,4-dimethoxyphenyl)-pyren-1-ylmethanone
CID 15505944
4-methoxy-2-(2-methoxyphenyl)sulfanylbenzoic acid
CID 81309619
(4-methoxyphenyl)-pyren-1-ylmethanone
CID 23069494
2-(2-bromophenyl)sulfanyl-4-methoxybenzoic acid
CID 81308598
2-(3-fluorophenyl)sulfanyl-4-methoxybenzoic acid
CID 81309333
3,6-dimethoxyphenanthrene-9-carboxylic acid;phenanthrene-1-carboxylic acid
CID 141397623
2-(3,4-dichlorophenyl)sulfanyl-4-methoxybenzoic acid
CID 81308961
2-[2-(hydroxymethyl)-4-methoxyphenyl]sulfanylbenzoic acid
CID 2824958
[6-(4-methoxybenzoyl)pyren-1-yl]-(4-methoxyphenyl)methanone
CID 23069530
6-methoxy-1-propan-2-yloxynaphthalene-2-carboxylic acid
CID 14256753
2-(3-hydroxybutan-2-ylsulfanyl)-4-methoxybenzoic acid
CID 107772025
2-acetyl-6-methoxynaphthalene-1-carboxylic acid
CID 90348531

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-pyren-1-ylsulfanylbenzoic acid?
The IUPAC name of 4-methoxy-2-pyren-1-ylsulfanylbenzoic acid (CID 134864733) is 4-methoxy-2-pyren-1-ylsulfanylbenzoic acid.
What is the SMILES notation for 4-methoxy-2-pyren-1-ylsulfanylbenzoic acid?
The canonical SMILES for 4-methoxy-2-pyren-1-ylsulfanylbenzoic acid is COc1ccc(C(=O)O)c(Sc2ccc3ccc4cccc5ccc2c3c45)c1.
What is the InChIKey of 4-methoxy-2-pyren-1-ylsulfanylbenzoic acid?
The InChIKey is FTYPDUJUCWTDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16O3S/c1-27-17-9-11-19(24(25)26)21(13-17)28-20-12-8-16-6-5-14-3-2-4-15-7-10-18(20)23(16)22(14)15/h2-13H,1H3,(H,25,26).
What are the key properties of 4-methoxy-2-pyren-1-ylsulfanylbenzoic acid?
4-methoxy-2-pyren-1-ylsulfanylbenzoic acid has a molecular weight of 384.46 g/mol, XLogP of 6.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-pyren-1-ylsulfanylbenzoic acid is sourced from PubChem (CID 134864733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).