5-[(4-ethoxy-5-methylnaphthalen-1-yl)methyl]-4-methylnaphthalene-1-sulfonic acid

C25H24O4S — CID 140915815

IUPAC5-[(4-ethoxy-5-methylnaphthalen-1-yl)methyl]-4-methylnaphthalene-1-sulfonic acid
SMILESCCOc1ccc(Cc2cccc3c(S(=O)(=O)O)ccc(C)c23)c2cccc(C)c12
InChIInChI=1S/C25H24O4S/c1-4-29-22-13-12-18(20-9-5-7-16(2)25(20)22)15-19-8-6-10-21-23(30(26,27)28)14-11-17(3)24(19)21/h5-14H,4,15H2,1-3H3,(H,26,27,28)
InChIKeyBNABEKUPESDCRX-UHFFFAOYSA-N
MW420.53 g/mol
LogP5.85
Rot. Bonds5

About 5-[(4-ethoxy-5-methylnaphthalen-1-yl)methyl]-4-methylnaphthalene-1-sulfonic acid

5-[(4-ethoxy-5-methylnaphthalen-1-yl)methyl]-4-methylnaphthalene-1-sulfonic acid (PubChem CID 140915815) has the molecular formula C25H24O4S and a molecular weight of 420.53 g/mol. Its IUPAC name is 5-[(4-ethoxy-5-methylnaphthalen-1-yl)methyl]-4-methylnaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name5-[(4-ethoxy-5-methylnaphthalen-1-yl)methyl]-4-methylnaphthalene-1-sulfonic acid
PubChem CID140915815
Molecular FormulaC25H24O4S
Molecular Weight420.53 g/mol
Exact Mass420.14
IUPAC Name5-[(4-ethoxy-5-methylnaphthalen-1-yl)methyl]-4-methylnaphthalene-1-sulfonic acid
SMILESCCOc1ccc(Cc2cccc3c(S(=O)(=O)O)ccc(C)c23)c2cccc(C)c12
InChIInChI=1S/C25H24O4S/c1-4-29-22-13-12-18(20-9-5-7-16(2)25(20)22)15-19-8-6-10-21-23(30(26,27)28)14-11-17(3)24(19)21/h5-14H,4,15H2,1-3H3,(H,26,27,28)
InChIKeyBNABEKUPESDCRX-UHFFFAOYSA-N
XLogP5.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;4-ethoxynaphthalene-1-sulfonic acid;hydride
CID 173109617
4,5-dibutylnaphthalene-1-sulfonic acid
CID 54390432
8-ethyl-5-methylnaphthalene-1-sulfonic acid
CID 168755774
8-Ethoxy-5-quinolinesulfonic acid sodium salt monohydrate
CID 45157436
4,5-di(tetradecyl)naphthalene-1-sulfonic acid
CID 101319199
4,5,6-trimethylnaphthalene-1-sulfonic acid
CID 54551702
4,8-dipentylnaphthalene-1-sulfonic acid
CID 101322532
disodium;hydride;perylene-3,10-disulfonic acid
CID 173363289
CID 131866208
CID 131866208
2-ethoxybenzenesulfonic acid;hydrochloride
CID 174785322
5,8-dipropylnaphthalene-1-sulfonic acid
CID 101322469
2-ethoxy-3-fluorobenzenesulfonic acid;hydrochloride
CID 174857894

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethoxy-5-methylnaphthalen-1-yl)methyl]-4-methylnaphthalene-1-sulfonic acid?
The IUPAC name of 5-[(4-ethoxy-5-methylnaphthalen-1-yl)methyl]-4-methylnaphthalene-1-sulfonic acid (CID 140915815) is 5-[(4-ethoxy-5-methylnaphthalen-1-yl)methyl]-4-methylnaphthalene-1-sulfonic acid.
What is the SMILES notation for 5-[(4-ethoxy-5-methylnaphthalen-1-yl)methyl]-4-methylnaphthalene-1-sulfonic acid?
The canonical SMILES for 5-[(4-ethoxy-5-methylnaphthalen-1-yl)methyl]-4-methylnaphthalene-1-sulfonic acid is CCOc1ccc(Cc2cccc3c(S(=O)(=O)O)ccc(C)c23)c2cccc(C)c12.
What is the InChIKey of 5-[(4-ethoxy-5-methylnaphthalen-1-yl)methyl]-4-methylnaphthalene-1-sulfonic acid?
The InChIKey is BNABEKUPESDCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O4S/c1-4-29-22-13-12-18(20-9-5-7-16(2)25(20)22)15-19-8-6-10-21-23(30(26,27)28)14-11-17(3)24(19)21/h5-14H,4,15H2,1-3H3,(H,26,27,28).
What are the key properties of 5-[(4-ethoxy-5-methylnaphthalen-1-yl)methyl]-4-methylnaphthalene-1-sulfonic acid?
5-[(4-ethoxy-5-methylnaphthalen-1-yl)methyl]-4-methylnaphthalene-1-sulfonic acid has a molecular weight of 420.53 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethoxy-5-methylnaphthalen-1-yl)methyl]-4-methylnaphthalene-1-sulfonic acid is sourced from PubChem (CID 140915815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).