naphthalene-1-sulfonic acid;propan-2-one

C13H14O4S — CID 159625116

IUPACnaphthalene-1-sulfonic acid;propan-2-one
SMILESCC(C)=O.O=S(=O)(O)c1cccc2ccccc12
InChIInChI=1S/C10H8O3S.C3H6O/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;1-3(2)4/h1-7H,(H,11,12,13);1-2H3
InChIKeyMOJRMIDLMIEYKK-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.68
Rot. Bonds1

About naphthalene-1-sulfonic acid;propan-2-one

naphthalene-1-sulfonic acid;propan-2-one (PubChem CID 159625116) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is naphthalene-1-sulfonic acid;propan-2-one.

Molecular Properties

Compound Namenaphthalene-1-sulfonic acid;propan-2-one
PubChem CID159625116
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Namenaphthalene-1-sulfonic acid;propan-2-one
SMILESCC(C)=O.O=S(=O)(O)c1cccc2ccccc12
InChIInChI=1S/C10H8O3S.C3H6O/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;1-3(2)4/h1-7H,(H,11,12,13);1-2H3
InChIKeyMOJRMIDLMIEYKK-UHFFFAOYSA-N
XLogP2.68
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze naphthalene-1-sulfonic acid;propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

naphthalene-1-sulfonic acid
CID 158712346
bis(2-methylprop-1-ene);naphthalene-1-sulfonic acid
CID 87267180
methanamine;naphthalene-1-sulfonic acid
CID 174421353
CID 87877281
CID 87877281
aluminum naphthalene-1-sulfonic acid
CID 19753639
lithium;hydride;naphthalene-1-sulfonic acid;hydrate
CID 173436914
potassium;hydride;naphthalene-1-sulfonic acid
CID 173036389
acetic acid;ethane-1,2-diamine;naphthalene-1-sulfonic acid
CID 174507943
CID 87599032
CID 87599032
disodium;hydride;naphthalene-1-sulfonic acid;sulfuric acid
CID 174856610
naphthalene-1-sulfonic acid;phosphoric acid
CID 157288901
sodium;butane;naphthalene-1-sulfonic acid
CID 162256815

Frequently Asked Questions

What is the IUPAC name of naphthalene-1-sulfonic acid;propan-2-one?
The IUPAC name of naphthalene-1-sulfonic acid;propan-2-one (CID 159625116) is naphthalene-1-sulfonic acid;propan-2-one.
What is the SMILES notation for naphthalene-1-sulfonic acid;propan-2-one?
The canonical SMILES for naphthalene-1-sulfonic acid;propan-2-one is CC(C)=O.O=S(=O)(O)c1cccc2ccccc12.
What is the InChIKey of naphthalene-1-sulfonic acid;propan-2-one?
The InChIKey is MOJRMIDLMIEYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3S.C3H6O/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;1-3(2)4/h1-7H,(H,11,12,13);1-2H3.
What are the key properties of naphthalene-1-sulfonic acid;propan-2-one?
naphthalene-1-sulfonic acid;propan-2-one has a molecular weight of 266.32 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalene-1-sulfonic acid;propan-2-one is sourced from PubChem (CID 159625116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).