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

C12H10O7S2 — CID 87145295

IUPAC2-naphthalen-2-yl-2-oxoethane-1,1-disulfonic acid
SMILESO=C(c1ccc2ccccc2c1)C(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C12H10O7S2/c13-11(12(20(14,15)16)21(17,18)19)10-6-5-8-3-1-2-4-9(8)7-10/h1-7,12H,(H,14,15,16)(H,17,18,19)
InChIKeyRZCVHQHWROBHTH-UHFFFAOYSA-N
MW330.34 g/mol
LogP1.12
Rot. Bonds4

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

2-naphthalen-2-yl-2-oxoethane-1,1-disulfonic acid (PubChem CID 87145295) has the molecular formula C12H10O7S2 and a molecular weight of 330.34 g/mol. Its IUPAC name is 2-naphthalen-2-yl-2-oxoethane-1,1-disulfonic acid.

Molecular Properties

Compound Name2-naphthalen-2-yl-2-oxoethane-1,1-disulfonic acid
PubChem CID87145295
Molecular FormulaC12H10O7S2
Molecular Weight330.34 g/mol
Exact Mass329.99
IUPAC Name2-naphthalen-2-yl-2-oxoethane-1,1-disulfonic acid
SMILESO=C(c1ccc2ccccc2c1)C(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C12H10O7S2/c13-11(12(20(14,15)16)21(17,18)19)10-6-5-8-3-1-2-4-9(8)7-10/h1-7,12H,(H,14,15,16)(H,17,18,19)
InChIKeyRZCVHQHWROBHTH-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

ethene;2-naphthalen-2-yl-2-oxoethane-1,1-disulfonic acid
CID 87145294
(2S)-2-hydroxy-1-naphthalen-2-ylpropan-1-one
CID 10130388
(2R)-2-chloro-1-naphthalen-2-ylpropan-1-one
CID 93494503
(2R)-2-amino-1-naphthalen-2-ylpropan-1-one
CID 67852700
1-naphthalen-2-yl-2-[4-(2-naphthalen-2-yl-2-oxoacetyl)phenyl]ethane-1,2-dione
CID 10939145
dinaphthalen-2-ylmethanone
CID 10945915
2-naphthalen-1-yl-2-oxoethane-1,1-disulfonic acid
CID 87145288
2-amino-1-naphthalen-2-yl-2-phenylethanone
CID 116551211
2-methoxy-1-naphthalen-2-ylpropan-1-one
CID 79616176
naphthalene-2-carboxylic acid
CID 175967775
(2S)-1-naphthalen-2-yl-2-(propan-2-ylamino)propan-1-one
CID 781909
naphthalene-2-carboxylic acid;dihydrochloride
CID 70357946

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-2-yl-2-oxoethane-1,1-disulfonic acid?
The IUPAC name of 2-naphthalen-2-yl-2-oxoethane-1,1-disulfonic acid (CID 87145295) is 2-naphthalen-2-yl-2-oxoethane-1,1-disulfonic acid.
What is the SMILES notation for 2-naphthalen-2-yl-2-oxoethane-1,1-disulfonic acid?
The canonical SMILES for 2-naphthalen-2-yl-2-oxoethane-1,1-disulfonic acid is O=C(c1ccc2ccccc2c1)C(S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-naphthalen-2-yl-2-oxoethane-1,1-disulfonic acid?
The InChIKey is RZCVHQHWROBHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O7S2/c13-11(12(20(14,15)16)21(17,18)19)10-6-5-8-3-1-2-4-9(8)7-10/h1-7,12H,(H,14,15,16)(H,17,18,19).
What are the key properties of 2-naphthalen-2-yl-2-oxoethane-1,1-disulfonic acid?
2-naphthalen-2-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-2-yl-2-oxoethane-1,1-disulfonic acid is sourced from PubChem (CID 87145295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).