(2,3-dichlorophenyl) 4-propoxynaphthalene-1-sulfonate

C19H16Cl2O4S — CID 7574368

IUPAC(2,3-dichlorophenyl) 4-propoxynaphthalene-1-sulfonate
SMILESCCCOc1ccc(S(=O)(=O)Oc2cccc(Cl)c2Cl)c2ccccc12
InChIInChI=1S/C19H16Cl2O4S/c1-2-12-24-16-10-11-18(14-7-4-3-6-13(14)16)26(22,23)25-17-9-5-8-15(20)19(17)21/h3-11H,2,12H2,1H3
InChIKeyNGRQEPJSTCTIES-UHFFFAOYSA-N
MW411.31 g/mol
LogP5.70
Rot. Bonds6

About (2,3-dichlorophenyl) 4-propoxynaphthalene-1-sulfonate

(2,3-dichlorophenyl) 4-propoxynaphthalene-1-sulfonate (PubChem CID 7574368) has the molecular formula C19H16Cl2O4S and a molecular weight of 411.31 g/mol. Its IUPAC name is (2,3-dichlorophenyl) 4-propoxynaphthalene-1-sulfonate.

Molecular Properties

Compound Name(2,3-dichlorophenyl) 4-propoxynaphthalene-1-sulfonate
PubChem CID7574368
Molecular FormulaC19H16Cl2O4S
Molecular Weight411.31 g/mol
Exact Mass410.01
IUPAC Name(2,3-dichlorophenyl) 4-propoxynaphthalene-1-sulfonate
SMILESCCCOc1ccc(S(=O)(=O)Oc2cccc(Cl)c2Cl)c2ccccc12
InChIInChI=1S/C19H16Cl2O4S/c1-2-12-24-16-10-11-18(14-7-4-3-6-13(14)16)26(22,23)25-17-9-5-8-15(20)19(17)21/h3-11H,2,12H2,1H3
InChIKeyNGRQEPJSTCTIES-UHFFFAOYSA-N
XLogP5.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.31
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(5,7-dichloroquinolin-8-yl) 4-propoxynaphthalene-1-sulfonate
CID 146095902
pyridin-2-yl 4-propoxynaphthalene-1-sulfonate
CID 91758618
(4-chloro-3-methylphenyl) 4-ethoxynaphthalene-1-sulfonate
CID 34119119
4-butoxynaphthalene-1-sulfonamide
CID 43342503
4-propoxy-N-(2,4,4-trimethylpentan-2-yl)naphthalene-1-sulfonamide
CID 146145742
4-dodecoxynaphthalene-1-sulfonamide
CID 54239481
N-(2-phenylethyl)-4-propoxynaphthalene-1-sulfonamide
CID 25252533
2-[4-(4-propoxynaphthalen-1-yl)sulfonylpiperazin-1-yl]ethanol
CID 16644919
N-methyl-4-pentoxynaphthalene-1-sulfonamide
CID 50876527
1,2-dichloro-3-methyl-4-propoxybenzene
CID 156723250
(2-methylquinolin-4-yl) 4-ethoxynaphthalene-1-sulfonate
CID 50876427
2-chloro-N-(2-propoxyphenyl)benzenesulfonamide
CID 7938551

Frequently Asked Questions

What is the IUPAC name of (2,3-dichlorophenyl) 4-propoxynaphthalene-1-sulfonate?
The IUPAC name of (2,3-dichlorophenyl) 4-propoxynaphthalene-1-sulfonate (CID 7574368) is (2,3-dichlorophenyl) 4-propoxynaphthalene-1-sulfonate.
What is the SMILES notation for (2,3-dichlorophenyl) 4-propoxynaphthalene-1-sulfonate?
The canonical SMILES for (2,3-dichlorophenyl) 4-propoxynaphthalene-1-sulfonate is CCCOc1ccc(S(=O)(=O)Oc2cccc(Cl)c2Cl)c2ccccc12.
What is the InChIKey of (2,3-dichlorophenyl) 4-propoxynaphthalene-1-sulfonate?
The InChIKey is NGRQEPJSTCTIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2O4S/c1-2-12-24-16-10-11-18(14-7-4-3-6-13(14)16)26(22,23)25-17-9-5-8-15(20)19(17)21/h3-11H,2,12H2,1H3.
What are the key properties of (2,3-dichlorophenyl) 4-propoxynaphthalene-1-sulfonate?
(2,3-dichlorophenyl) 4-propoxynaphthalene-1-sulfonate has a molecular weight of 411.31 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichlorophenyl) 4-propoxynaphthalene-1-sulfonate is sourced from PubChem (CID 7574368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).