2-naphthalen-1-yl-2-oxoethane-1,1-disulfonic acid

C12H10O7S2 — CID 87145288

IUPAC2-naphthalen-1-yl-2-oxoethane-1,1-disulfonic acid
SMILESO=C(c1cccc2ccccc12)C(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C12H10O7S2/c13-11(12(20(14,15)16)21(17,18)19)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,12H,(H,14,15,16)(H,17,18,19)
InChIKeyLEFNDEZGBHJEMD-UHFFFAOYSA-N
MW330.34 g/mol
LogP1.12
Rot. Bonds4

About 2-naphthalen-1-yl-2-oxoethane-1,1-disulfonic acid

2-naphthalen-1-yl-2-oxoethane-1,1-disulfonic acid (PubChem CID 87145288) has the molecular formula C12H10O7S2 and a molecular weight of 330.34 g/mol. Its IUPAC name is 2-naphthalen-1-yl-2-oxoethane-1,1-disulfonic acid.

Molecular Properties

Compound Name2-naphthalen-1-yl-2-oxoethane-1,1-disulfonic acid
PubChem CID87145288
Molecular FormulaC12H10O7S2
Molecular Weight330.34 g/mol
Exact Mass329.99
IUPAC Name2-naphthalen-1-yl-2-oxoethane-1,1-disulfonic acid
SMILESO=C(c1cccc2ccccc12)C(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C12H10O7S2/c13-11(12(20(14,15)16)21(17,18)19)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,12H,(H,14,15,16)(H,17,18,19)
InChIKeyLEFNDEZGBHJEMD-UHFFFAOYSA-N
XLogP1.12
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-hydroxy-1-naphthalen-1-ylpropan-1-one
CID 173056322
methane;naphthalen-1-yl(phenyl)methanone;sulfuric acid
CID 70453659
naphthalene-1-carbonyl iodide
CID 87393513
1,3-dinaphthalen-1-ylpropane-1,2,3-trione
CID 67892351
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
lithium 2-bromo-1-naphthalen-1-ylethanone
CID 10015209
2,2-diethoxy-1-naphthalen-1-ylethanone
CID 79495258
2-naphthalen-2-yl-2-oxoethane-1,1-disulfonic acid
CID 87145295
2-iodo-1-naphthalen-1-ylbutane-1,3-dione
CID 165350066
sodium naphthalene-1-carbothioate
CID 134872711
CID 129133768
CID 129133768
magnesium;hydride;naphthalene-1-carboperoxoic acid
CID 175368397

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yl-2-oxoethane-1,1-disulfonic acid?
The IUPAC name of 2-naphthalen-1-yl-2-oxoethane-1,1-disulfonic acid (CID 87145288) is 2-naphthalen-1-yl-2-oxoethane-1,1-disulfonic acid.
What is the SMILES notation for 2-naphthalen-1-yl-2-oxoethane-1,1-disulfonic acid?
The canonical SMILES for 2-naphthalen-1-yl-2-oxoethane-1,1-disulfonic acid is O=C(c1cccc2ccccc12)C(S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-naphthalen-1-yl-2-oxoethane-1,1-disulfonic acid?
The InChIKey is LEFNDEZGBHJEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O7S2/c13-11(12(20(14,15)16)21(17,18)19)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,12H,(H,14,15,16)(H,17,18,19).
What are the key properties of 2-naphthalen-1-yl-2-oxoethane-1,1-disulfonic acid?
2-naphthalen-1-yl-2-oxoethane-1,1-disulfonic acid has a molecular weight of 330.34 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-yl-2-oxoethane-1,1-disulfonic acid is sourced from PubChem (CID 87145288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).