disodium;4-ethylbenzene-1,3-disulfonate

C8H8Na2O6S2 — CID 18724659

IUPACdisodium;4-ethylbenzene-1,3-disulfonate
SMILESCCc1ccc(S(=O)(=O)[O-])cc1S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C8H10O6S2.2Na/c1-2-6-3-4-7(15(9,10)11)5-8(6)16(12,13)14;;/h3-5H,2H2,1H3,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2
InChIKeyMBUMURMQNLBSAL-UHFFFAOYSA-L
MW310.26 g/mol
LogP-5.93
Rot. Bonds3

About disodium;4-ethylbenzene-1,3-disulfonate

disodium;4-ethylbenzene-1,3-disulfonate (PubChem CID 18724659) has the molecular formula C8H8Na2O6S2 and a molecular weight of 310.26 g/mol. Its IUPAC name is disodium;4-ethylbenzene-1,3-disulfonate.

Molecular Properties

Compound Namedisodium;4-ethylbenzene-1,3-disulfonate
PubChem CID18724659
Molecular FormulaC8H8Na2O6S2
Molecular Weight310.26 g/mol
Exact Mass309.96
IUPAC Namedisodium;4-ethylbenzene-1,3-disulfonate
SMILESCCc1ccc(S(=O)(=O)[O-])cc1S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C8H10O6S2.2Na/c1-2-6-3-4-7(15(9,10)11)5-8(6)16(12,13)14;;/h3-5H,2H2,1H3,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2
InChIKeyMBUMURMQNLBSAL-UHFFFAOYSA-L
XLogP-5.93
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 5-5.93
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

sodium 6-ethylnaphthalene-2-sulfonate
CID 101315129
sodium 6,7-dipropylnaphthalene-2-sulfonate
CID 101324973
calcium bis(4-ethylbenzenesulfonate)
CID 87263292
sodium 4,6-diethylnaphthalene-2-sulfonate
CID 101324946
sodium 3-tert-butylbenzenesulfonate
CID 176759035
trisodium;2-acetylbenzene-1,3,5-trisulfonate
CID 176907358
CID 101310112
CID 101310112
3-amino-N-(2,2-dimethylpropyl)-4-ethylbenzenesulfonamide
CID 61168643
disodium;4-[(Z)-[tert-butyl(oxido)azaniumylidene](114C)methyl]benzene-1,3-disulfonate
CID 10524014
calcium bis(5,8-dipentylnaphthalene-2-sulfonate)
CID 101325305
2-ethyl-5-(4-fluorophenyl)sulfonylbenzenesulfonyl chloride
CID 57497788
3-chloro-N,4-diethylbenzenesulfonamide
CID 165445797

Frequently Asked Questions

What is the IUPAC name of disodium;4-ethylbenzene-1,3-disulfonate?
The IUPAC name of disodium;4-ethylbenzene-1,3-disulfonate (CID 18724659) is disodium;4-ethylbenzene-1,3-disulfonate.
What is the SMILES notation for disodium;4-ethylbenzene-1,3-disulfonate?
The canonical SMILES for disodium;4-ethylbenzene-1,3-disulfonate is CCc1ccc(S(=O)(=O)[O-])cc1S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;4-ethylbenzene-1,3-disulfonate?
The InChIKey is MBUMURMQNLBSAL-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H10O6S2.2Na/c1-2-6-3-4-7(15(9,10)11)5-8(6)16(12,13)14;;/h3-5H,2H2,1H3,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2.
What are the key properties of disodium;4-ethylbenzene-1,3-disulfonate?
disodium;4-ethylbenzene-1,3-disulfonate has a molecular weight of 310.26 g/mol, XLogP of -5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-ethylbenzene-1,3-disulfonate is sourced from PubChem (CID 18724659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).