disodium;3-tert-butylnaphthalene-1,2-disulfonate

C14H14Na2O6S2 — CID 118006346

IUPACdisodium;3-tert-butylnaphthalene-1,2-disulfonate
SMILESCC(C)(C)c1cc2ccccc2c(S(=O)(=O)[O-])c1S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C14H16O6S2.2Na/c1-14(2,3)11-8-9-6-4-5-7-10(9)12(21(15,16)17)13(11)22(18,19)20;;/h4-8H,1-3H3,(H,15,16,17)(H,18,19,20);;/q;2*+1/p-2
InChIKeySZJGMVHCTPQFRO-UHFFFAOYSA-L
MW388.37 g/mol
LogP-4.05
Rot. Bonds2

About disodium;3-tert-butylnaphthalene-1,2-disulfonate

disodium;3-tert-butylnaphthalene-1,2-disulfonate (PubChem CID 118006346) has the molecular formula C14H14Na2O6S2 and a molecular weight of 388.37 g/mol. Its IUPAC name is disodium;3-tert-butylnaphthalene-1,2-disulfonate.

Molecular Properties

Compound Namedisodium;3-tert-butylnaphthalene-1,2-disulfonate
PubChem CID118006346
Molecular FormulaC14H14Na2O6S2
Molecular Weight388.37 g/mol
Exact Mass388.00
IUPAC Namedisodium;3-tert-butylnaphthalene-1,2-disulfonate
SMILESCC(C)(C)c1cc2ccccc2c(S(=O)(=O)[O-])c1S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C14H16O6S2.2Na/c1-14(2,3)11-8-9-6-4-5-7-10(9)12(21(15,16)17)13(11)22(18,19)20;;/h4-8H,1-3H3,(H,15,16,17)(H,18,19,20);;/q;2*+1/p-2
InChIKeySZJGMVHCTPQFRO-UHFFFAOYSA-L
XLogP-4.05
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 5-4.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

disodium;2-aminonaphthalene-1,3-disulfonate
CID 101310222
aluminum tris(2,3-dimethylnaphthalene-1-sulfonate)
CID 102601473
disodium;3-methyl-2-[(3-methyl-1-sulfonatonaphthalen-2-yl)methyl]naphthalene-1-sulfonate
CID 175893020
3-nitronaphthalene-1,2-disulfonate
CID 23504320
tris(naphthalene-1,2-disulfonate);bis(neodymium(3+))
CID 141227115
potassium 1,3-dimethylnaphthalene-2-sulfonate
CID 23717173
anthracene-1,2,3-trisulfonate;tris(rubidium(1+))
CID 166518972
3-methylnaphthalene-1-sulfonate
CID 59366561
2,3-ditert-butylnaphthalene
CID 14173307
lithium 2-tert-butylbenzenesulfonate
CID 23719371
disodium;anthracene-1,5-disulfonate
CID 87786614
2-bromonaphthalene-1-sulfonate
CID 4608658

Frequently Asked Questions

What is the IUPAC name of disodium;3-tert-butylnaphthalene-1,2-disulfonate?
The IUPAC name of disodium;3-tert-butylnaphthalene-1,2-disulfonate (CID 118006346) is disodium;3-tert-butylnaphthalene-1,2-disulfonate.
What is the SMILES notation for disodium;3-tert-butylnaphthalene-1,2-disulfonate?
The canonical SMILES for disodium;3-tert-butylnaphthalene-1,2-disulfonate is CC(C)(C)c1cc2ccccc2c(S(=O)(=O)[O-])c1S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;3-tert-butylnaphthalene-1,2-disulfonate?
The InChIKey is SZJGMVHCTPQFRO-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H16O6S2.2Na/c1-14(2,3)11-8-9-6-4-5-7-10(9)12(21(15,16)17)13(11)22(18,19)20;;/h4-8H,1-3H3,(H,15,16,17)(H,18,19,20);;/q;2*+1/p-2.
What are the key properties of disodium;3-tert-butylnaphthalene-1,2-disulfonate?
disodium;3-tert-butylnaphthalene-1,2-disulfonate has a molecular weight of 388.37 g/mol, XLogP of -4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-tert-butylnaphthalene-1,2-disulfonate is sourced from PubChem (CID 118006346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).