acetic acid;naphthalene-1,2-disulfonic acid

C12H12O8S2 — CID 162339249

IUPACacetic acid;naphthalene-1,2-disulfonic acid
SMILESCC(=O)O.O=S(=O)(O)c1ccc2ccccc2c1S(=O)(=O)O
InChIInChI=1S/C10H8O6S2.C2H4O2/c11-17(12,13)9-6-5-7-3-1-2-4-8(7)10(9)18(14,15)16;1-2(3)4/h1-6H,(H,11,12,13)(H,14,15,16);1H3,(H,3,4)
InChIKeyKHDKAGGSFTVSKK-UHFFFAOYSA-N
MW348.35 g/mol
LogP1.42
Rot. Bonds2

About acetic acid;naphthalene-1,2-disulfonic acid

acetic acid;naphthalene-1,2-disulfonic acid (PubChem CID 162339249) has the molecular formula C12H12O8S2 and a molecular weight of 348.35 g/mol. Its IUPAC name is acetic acid;naphthalene-1,2-disulfonic acid.

Molecular Properties

Compound Nameacetic acid;naphthalene-1,2-disulfonic acid
PubChem CID162339249
Molecular FormulaC12H12O8S2
Molecular Weight348.35 g/mol
Exact Mass348.00
IUPAC Nameacetic acid;naphthalene-1,2-disulfonic acid
SMILESCC(=O)O.O=S(=O)(O)c1ccc2ccccc2c1S(=O)(=O)O
InChIInChI=1S/C10H8O6S2.C2H4O2/c11-17(12,13)9-6-5-7-3-1-2-4-8(7)10(9)18(14,15)16;1-2(3)4/h1-6H,(H,11,12,13)(H,14,15,16);1H3,(H,3,4)
InChIKeyKHDKAGGSFTVSKK-UHFFFAOYSA-N
XLogP1.42
TPSA146.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;ethane-1,2-diamine;naphthalene-1-sulfonic acid
CID 174507943
naphthalene-1-sulfonic acid;propan-2-one
CID 159625116
2-sulfanylnaphthalene-1-sulfonic acid
CID 23287460
cyclohexa-2,5-diene-1,4-dione;phenanthrene-1,2-disulfonic acid
CID 87630571
CID 173016081
CID 173016081
acetic acid;chrysene
CID 175201446
1-chloronaphthalene-2-sulfonic acid
CID 14389107
1-trimethylsilylnaphthalene-2-sulfonic acid
CID 158918088
1-methylnaphthalene-2-sulfonic acid;2-methylpropane
CID 143894377
CID 87562735
CID 87562735
bis(2-methylprop-1-ene);naphthalene-1-sulfonic acid
CID 87267180
azane;2-[(1-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid
CID 138400262

Frequently Asked Questions

What is the IUPAC name of acetic acid;naphthalene-1,2-disulfonic acid?
The IUPAC name of acetic acid;naphthalene-1,2-disulfonic acid (CID 162339249) is acetic acid;naphthalene-1,2-disulfonic acid.
What is the SMILES notation for acetic acid;naphthalene-1,2-disulfonic acid?
The canonical SMILES for acetic acid;naphthalene-1,2-disulfonic acid is CC(=O)O.O=S(=O)(O)c1ccc2ccccc2c1S(=O)(=O)O.
What is the InChIKey of acetic acid;naphthalene-1,2-disulfonic acid?
The InChIKey is KHDKAGGSFTVSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O6S2.C2H4O2/c11-17(12,13)9-6-5-7-3-1-2-4-8(7)10(9)18(14,15)16;1-2(3)4/h1-6H,(H,11,12,13)(H,14,15,16);1H3,(H,3,4).
What are the key properties of acetic acid;naphthalene-1,2-disulfonic acid?
acetic acid;naphthalene-1,2-disulfonic acid has a molecular weight of 348.35 g/mol, XLogP of 1.42, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;naphthalene-1,2-disulfonic acid is sourced from PubChem (CID 162339249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).