[1-(sulfomethyl)naphthalen-2-yl]methanesulfonic acid;hydrate

C12H14O7S2 — CID 166064119

IUPAC[1-(sulfomethyl)naphthalen-2-yl]methanesulfonic acid;hydrate
SMILESO.O=S(=O)(O)Cc1ccc2ccccc2c1CS(=O)(=O)O
InChIInChI=1S/C12H12O6S2.H2O/c13-19(14,15)7-10-6-5-9-3-1-2-4-11(9)12(10)8-20(16,17)18;/h1-6H,7-8H2,(H,13,14,15)(H,16,17,18);1H2
InChIKeyLHYCRNLCICUJLE-UHFFFAOYSA-N
MW334.37 g/mol
LogP0.79
Rot. Bonds4

About [1-(sulfomethyl)naphthalen-2-yl]methanesulfonic acid;hydrate

[1-(sulfomethyl)naphthalen-2-yl]methanesulfonic acid;hydrate (PubChem CID 166064119) has the molecular formula C12H14O7S2 and a molecular weight of 334.37 g/mol. Its IUPAC name is [1-(sulfomethyl)naphthalen-2-yl]methanesulfonic acid;hydrate.

Molecular Properties

Compound Name[1-(sulfomethyl)naphthalen-2-yl]methanesulfonic acid;hydrate
PubChem CID166064119
Molecular FormulaC12H14O7S2
Molecular Weight334.37 g/mol
Exact Mass334.02
IUPAC Name[1-(sulfomethyl)naphthalen-2-yl]methanesulfonic acid;hydrate
SMILESO.O=S(=O)(O)Cc1ccc2ccccc2c1CS(=O)(=O)O
InChIInChI=1S/C12H12O6S2.H2O/c13-19(14,15)7-10-6-5-9-3-1-2-4-11(9)12(10)8-20(16,17)18;/h1-6H,7-8H2,(H,13,14,15)(H,16,17,18);1H2
InChIKeyLHYCRNLCICUJLE-UHFFFAOYSA-N
XLogP0.79
TPSA140.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis(2-methylpropyl)naphthalene;sulfurochloridic acid
CID 163475052
lithium;hydride;naphthalene-1-sulfonic acid;hydrate
CID 173436914
azane;2-[(1-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid
CID 138400262
1,2-di(pentadecyl)naphthalene;sulfuric acid
CID 172768972
naphthalene-1-sulfonic acid
CID 158712346
1-benzofuran-3-ylmethanesulfonic acid
CID 18415250
methanamine;naphthalene-1-sulfonic acid
CID 174421353
barium(2+);1H-indol-3-ylmethanesulfonic acid
CID 54605499
CID 87877281
CID 87877281
aluminum naphthalene-1-sulfonic acid
CID 19753639
1-chloronaphthalene-2-sulfonic acid
CID 14389107
[2,3,4,5,6-pentakis(sulfomethyl)phenyl]methanesulfonic acid
CID 71368160

Frequently Asked Questions

What is the IUPAC name of [1-(sulfomethyl)naphthalen-2-yl]methanesulfonic acid;hydrate?
The IUPAC name of [1-(sulfomethyl)naphthalen-2-yl]methanesulfonic acid;hydrate (CID 166064119) is [1-(sulfomethyl)naphthalen-2-yl]methanesulfonic acid;hydrate.
What is the SMILES notation for [1-(sulfomethyl)naphthalen-2-yl]methanesulfonic acid;hydrate?
The canonical SMILES for [1-(sulfomethyl)naphthalen-2-yl]methanesulfonic acid;hydrate is O.O=S(=O)(O)Cc1ccc2ccccc2c1CS(=O)(=O)O.
What is the InChIKey of [1-(sulfomethyl)naphthalen-2-yl]methanesulfonic acid;hydrate?
The InChIKey is LHYCRNLCICUJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6S2.H2O/c13-19(14,15)7-10-6-5-9-3-1-2-4-11(9)12(10)8-20(16,17)18;/h1-6H,7-8H2,(H,13,14,15)(H,16,17,18);1H2.
What are the key properties of [1-(sulfomethyl)naphthalen-2-yl]methanesulfonic acid;hydrate?
[1-(sulfomethyl)naphthalen-2-yl]methanesulfonic acid;hydrate has a molecular weight of 334.37 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(sulfomethyl)naphthalen-2-yl]methanesulfonic acid;hydrate is sourced from PubChem (CID 166064119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).