4-(2,6-dichlorobenzoyl)naphthalene-1-sulfonic acid

C17H10Cl2O4S — CID 139945334

IUPAC4-(2,6-dichlorobenzoyl)naphthalene-1-sulfonic acid
SMILESO=C(c1c(Cl)cccc1Cl)c1ccc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C17H10Cl2O4S/c18-13-6-3-7-14(19)16(13)17(20)12-8-9-15(24(21,22)23)11-5-2-1-4-10(11)12/h1-9H,(H,21,22,23)
InChIKeyUOAIRTALYRXTAE-UHFFFAOYSA-N
MW381.24 g/mol
LogP4.62
Rot. Bonds3

About 4-(2,6-dichlorobenzoyl)naphthalene-1-sulfonic acid

4-(2,6-dichlorobenzoyl)naphthalene-1-sulfonic acid (PubChem CID 139945334) has the molecular formula C17H10Cl2O4S and a molecular weight of 381.24 g/mol. Its IUPAC name is 4-(2,6-dichlorobenzoyl)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-(2,6-dichlorobenzoyl)naphthalene-1-sulfonic acid
PubChem CID139945334
Molecular FormulaC17H10Cl2O4S
Molecular Weight381.24 g/mol
Exact Mass379.97
IUPAC Name4-(2,6-dichlorobenzoyl)naphthalene-1-sulfonic acid
SMILESO=C(c1c(Cl)cccc1Cl)c1ccc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C17H10Cl2O4S/c18-13-6-3-7-14(19)16(13)17(20)12-8-9-15(24(21,22)23)11-5-2-1-4-10(11)12/h1-9H,(H,21,22,23)
InChIKeyUOAIRTALYRXTAE-UHFFFAOYSA-N
XLogP4.62
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.24
LogP ≤ 54.62
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

4-(4-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid
CID 15258357
naphthalene-1,5-disulfonic acid;silver
CID 88762000
1,5-Naphthalene disulfonic acid,sodium salt
CID 87069218
4-amino-5-chloronaphthalene-1-sulfonic acid
CID 130155184
(2,6-dichlorophenyl)-(1H-indol-3-yl)methanone
CID 43339266
4-hydroxynaphthalene-1-sulfonic acid
CID 6791
(2,6-dichlorophenyl)-(2-fluorophenyl)methanone
CID 13127035
1-chloronaphthalene-2-sulfonic acid
CID 14389107
(4-sulfonaphthalen-1-yl)azanium
CID 148683072
4-aminonaphthalene-1-sulfonic acid
CID 6790
3-chloro-4-hydroxynaphthalene-1-sulfonic acid
CID 87294713
naphthalene-1-sulfonic acid
CID 158712346

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichlorobenzoyl)naphthalene-1-sulfonic acid?
The IUPAC name of 4-(2,6-dichlorobenzoyl)naphthalene-1-sulfonic acid (CID 139945334) is 4-(2,6-dichlorobenzoyl)naphthalene-1-sulfonic acid.
What is the SMILES notation for 4-(2,6-dichlorobenzoyl)naphthalene-1-sulfonic acid?
The canonical SMILES for 4-(2,6-dichlorobenzoyl)naphthalene-1-sulfonic acid is O=C(c1c(Cl)cccc1Cl)c1ccc(S(=O)(=O)O)c2ccccc12.
What is the InChIKey of 4-(2,6-dichlorobenzoyl)naphthalene-1-sulfonic acid?
The InChIKey is UOAIRTALYRXTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2O4S/c18-13-6-3-7-14(19)16(13)17(20)12-8-9-15(24(21,22)23)11-5-2-1-4-10(11)12/h1-9H,(H,21,22,23).
What are the key properties of 4-(2,6-dichlorobenzoyl)naphthalene-1-sulfonic acid?
4-(2,6-dichlorobenzoyl)naphthalene-1-sulfonic acid has a molecular weight of 381.24 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichlorobenzoyl)naphthalene-1-sulfonic acid is sourced from PubChem (CID 139945334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).