sodium 4,5,7-trimethylnaphthalene-1-sulfonate

C13H13NaO3S — CID 23547332

IUPACsodium 4,5,7-trimethylnaphthalene-1-sulfonate
SMILESCc1cc(C)c2c(C)ccc(S(=O)(=O)[O-])c2c1.[Na+]
InChIInChI=1S/C13H14O3S.Na/c1-8-6-10(3)13-9(2)4-5-12(11(13)7-8)17(14,15)16;/h4-7H,1-3H3,(H,14,15,16);/q;+1/p-1
InChIKeyMVCNFKONHJCVKX-UHFFFAOYSA-M
MW272.30 g/mol
LogP-0.33
Rot. Bonds1

About sodium 4,5,7-trimethylnaphthalene-1-sulfonate

sodium 4,5,7-trimethylnaphthalene-1-sulfonate (PubChem CID 23547332) has the molecular formula C13H13NaO3S and a molecular weight of 272.30 g/mol. Its IUPAC name is sodium 4,5,7-trimethylnaphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 4,5,7-trimethylnaphthalene-1-sulfonate
PubChem CID23547332
Molecular FormulaC13H13NaO3S
Molecular Weight272.30 g/mol
Exact Mass272.05
IUPAC Namesodium 4,5,7-trimethylnaphthalene-1-sulfonate
SMILESCc1cc(C)c2c(C)ccc(S(=O)(=O)[O-])c2c1.[Na+]
InChIInChI=1S/C13H14O3S.Na/c1-8-6-10(3)13-9(2)4-5-12(11(13)7-8)17(14,15)16;/h4-7H,1-3H3,(H,14,15,16);/q;+1/p-1
InChIKeyMVCNFKONHJCVKX-UHFFFAOYSA-M
XLogP-0.33
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5-dimethylnaphthalene-1-sulfonate
CID 54458023
3,5-dimethylnaphthalene-1-sulfonate;ethane
CID 54368356
dilithium;3-methylnaphthalene-1,5-disulfonate
CID 140636726
sodium 5,8-dimethylnaphthalene-1-sulfonate
CID 101324170
3-methylnaphthalene-1,5-disulfonate
CID 58611257
cesium 2,5-dimethylbenzenesulfonate
CID 100951961
sodium 7-methylnaphthalene-1-sulfonate
CID 101315116
dipotassium;2,5-dimethylbenzene-1,3-disulfonate
CID 102504104
ruthenium(3+);tris(2,3,4-trimethylbenzenesulfonate);hexahydrate
CID 141027076
sodium 8-methylnaphthalene-1-sulfonate
CID 101315117
disodium;7-methylnaphthalene-1,3-disulfonate
CID 20739188
3-methylnaphthalene-1-sulfonate
CID 59366561

Frequently Asked Questions

What is the IUPAC name of sodium 4,5,7-trimethylnaphthalene-1-sulfonate?
The IUPAC name of sodium 4,5,7-trimethylnaphthalene-1-sulfonate (CID 23547332) is sodium 4,5,7-trimethylnaphthalene-1-sulfonate.
What is the SMILES notation for sodium 4,5,7-trimethylnaphthalene-1-sulfonate?
The canonical SMILES for sodium 4,5,7-trimethylnaphthalene-1-sulfonate is Cc1cc(C)c2c(C)ccc(S(=O)(=O)[O-])c2c1.[Na+].
What is the InChIKey of sodium 4,5,7-trimethylnaphthalene-1-sulfonate?
The InChIKey is MVCNFKONHJCVKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14O3S.Na/c1-8-6-10(3)13-9(2)4-5-12(11(13)7-8)17(14,15)16;/h4-7H,1-3H3,(H,14,15,16);/q;+1/p-1.
What are the key properties of sodium 4,5,7-trimethylnaphthalene-1-sulfonate?
sodium 4,5,7-trimethylnaphthalene-1-sulfonate has a molecular weight of 272.30 g/mol, XLogP of -0.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4,5,7-trimethylnaphthalene-1-sulfonate is sourced from PubChem (CID 23547332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).