sodium;3,7-dimethylnaphthalene-1-sulfonic acid;hydride

C12H13NaO3S — CID 173399214

IUPACsodium;3,7-dimethylnaphthalene-1-sulfonic acid;hydride
SMILESCc1cc(S(=O)(=O)O)c2cc(C)ccc2c1.[H-].[Na+]
InChIInChI=1S/C12H12O3S.Na.H/c1-8-3-4-10-5-9(2)7-12(11(10)6-8)16(13,14)15;;/h3-7H,1-2H3,(H,13,14,15);;/q;+1;-1
InChIKeyHZPSHROGKBLUQK-UHFFFAOYSA-N
MW260.29 g/mol
LogP-0.18
Rot. Bonds1

About sodium;3,7-dimethylnaphthalene-1-sulfonic acid;hydride

sodium;3,7-dimethylnaphthalene-1-sulfonic acid;hydride (PubChem CID 173399214) has the molecular formula C12H13NaO3S and a molecular weight of 260.29 g/mol. Its IUPAC name is sodium;3,7-dimethylnaphthalene-1-sulfonic acid;hydride.

Molecular Properties

Compound Namesodium;3,7-dimethylnaphthalene-1-sulfonic acid;hydride
PubChem CID173399214
Molecular FormulaC12H13NaO3S
Molecular Weight260.29 g/mol
Exact Mass260.05
IUPAC Namesodium;3,7-dimethylnaphthalene-1-sulfonic acid;hydride
SMILESCc1cc(S(=O)(=O)O)c2cc(C)ccc2c1.[H-].[Na+]
InChIInChI=1S/C12H12O3S.Na.H/c1-8-3-4-10-5-9(2)7-12(11(10)6-8)16(13,14)15;;/h3-7H,1-2H3,(H,13,14,15);;/q;+1;-1
InChIKeyHZPSHROGKBLUQK-UHFFFAOYSA-N
XLogP-0.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-iodo-3-methylnaphthalene-1-sulfonic acid
CID 90369019
3-methyl-7-[(6-methyl-8-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid
CID 102104390
7-hydrazinyl-3-methylnaphthalene-1-sulfonic acid
CID 167553927
1,7-dimethylnaphthalene-2-sulfonic acid
CID 101323785
sodium;hydride;6-methylnaphthalene-2-sulfonic acid
CID 173399427
3,5-dimethylnaphthalene-1-sulfonic acid
CID 54368357
2,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174425760
2,5-dimethylbenzenesulfonic acid;methane
CID 160542047
2,5-dimethylbenzenesulfonic acid;ethane
CID 144520700
1,4-dimethylnaphthalene;1,6-dimethylnaphthalene;2,5-dimethylnaphthalene-1-sulfonic acid;2,6-dimethylnaphthalene-1-sulfonic acid;3,7-dimethylnaphthalene-1-sulfonic acid;4,6-dimethylnaphthalene-2-sulfonic acid
CID 91343794
disodium;7-methylnaphthalene-1,3-disulfonate
CID 20739188
2-amino-6-methylnaphthalene-1-sulfonic acid
CID 18729054

Frequently Asked Questions

What is the IUPAC name of sodium;3,7-dimethylnaphthalene-1-sulfonic acid;hydride?
The IUPAC name of sodium;3,7-dimethylnaphthalene-1-sulfonic acid;hydride (CID 173399214) is sodium;3,7-dimethylnaphthalene-1-sulfonic acid;hydride.
What is the SMILES notation for sodium;3,7-dimethylnaphthalene-1-sulfonic acid;hydride?
The canonical SMILES for sodium;3,7-dimethylnaphthalene-1-sulfonic acid;hydride is Cc1cc(S(=O)(=O)O)c2cc(C)ccc2c1.[H-].[Na+].
What is the InChIKey of sodium;3,7-dimethylnaphthalene-1-sulfonic acid;hydride?
The InChIKey is HZPSHROGKBLUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3S.Na.H/c1-8-3-4-10-5-9(2)7-12(11(10)6-8)16(13,14)15;;/h3-7H,1-2H3,(H,13,14,15);;/q;+1;-1.
What are the key properties of sodium;3,7-dimethylnaphthalene-1-sulfonic acid;hydride?
sodium;3,7-dimethylnaphthalene-1-sulfonic acid;hydride has a molecular weight of 260.29 g/mol, XLogP of -0.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3,7-dimethylnaphthalene-1-sulfonic acid;hydride is sourced from PubChem (CID 173399214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).