ethane;prop-1-ene;2,5,6-trimethylnaphthalene-1,7-disulfonic acid

C18H26O6S2 — CID 144520590

IUPACethane;prop-1-ene;2,5,6-trimethylnaphthalene-1,7-disulfonic acid
SMILESC=CC.CC.Cc1ccc2c(C)c(C)c(S(=O)(=O)O)cc2c1S(=O)(=O)O
InChIInChI=1S/C13H14O6S2.C3H6.C2H6/c1-7-4-5-10-8(2)9(3)12(20(14,15)16)6-11(10)13(7)21(17,18)19;1-3-2;1-2/h4-6H,1-3H3,(H,14,15,16)(H,17,18,19);3H,1H2,2H3;1-2H3
InChIKeyOUAFKGAAJUFXDU-UHFFFAOYSA-N
MW402.53 g/mol
LogP4.48
Rot. Bonds2

About ethane;prop-1-ene;2,5,6-trimethylnaphthalene-1,7-disulfonic acid

ethane;prop-1-ene;2,5,6-trimethylnaphthalene-1,7-disulfonic acid (PubChem CID 144520590) has the molecular formula C18H26O6S2 and a molecular weight of 402.53 g/mol. Its IUPAC name is ethane;prop-1-ene;2,5,6-trimethylnaphthalene-1,7-disulfonic acid.

Molecular Properties

Compound Nameethane;prop-1-ene;2,5,6-trimethylnaphthalene-1,7-disulfonic acid
PubChem CID144520590
Molecular FormulaC18H26O6S2
Molecular Weight402.53 g/mol
Exact Mass402.12
IUPAC Nameethane;prop-1-ene;2,5,6-trimethylnaphthalene-1,7-disulfonic acid
SMILESC=CC.CC.Cc1ccc2c(C)c(C)c(S(=O)(=O)O)cc2c1S(=O)(=O)O
InChIInChI=1S/C13H14O6S2.C3H6.C2H6/c1-7-4-5-10-8(2)9(3)12(20(14,15)16)6-11(10)13(7)21(17,18)19;1-3-2;1-2/h4-6H,1-3H3,(H,14,15,16)(H,17,18,19);3H,1H2,2H3;1-2H3
InChIKeyOUAFKGAAJUFXDU-UHFFFAOYSA-N
XLogP4.48
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-methylbenzenesulfonic acid;prop-1-ene
CID 144520468
6-hydroxy-2-methylnaphthalene-1-sulfonic acid
CID 147399742
2-methylbenzenesulfonic acid;prop-1-ene
CID 174326125
2,5-dimethylbenzenesulfonic acid;ethane
CID 144520700
4,5,6-trimethylnaphthalene-1-sulfonic acid
CID 54551702
2,6-dimethyl-3-sulfamoylbenzenesulfonic acid
CID 174875522
4-amino-2,3,5-trimethylbenzenesulfonic acid
CID 23146132
4-ethenyl-3-methylnaphthalene-1-sulfonic acid
CID 139841708
4-methyl-2-(methylamino)benzene-1,3-disulfonic acid
CID 123853688
3-tert-butylsulfonyl-2,6-dimethylbenzenesulfonic acid
CID 175140934
5-hydroxy-2-methyl-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid
CID 58651758
2,4,6-trimethylbenzene-1,3-disulfonic acid
CID 14040846

Frequently Asked Questions

What is the IUPAC name of ethane;prop-1-ene;2,5,6-trimethylnaphthalene-1,7-disulfonic acid?
The IUPAC name of ethane;prop-1-ene;2,5,6-trimethylnaphthalene-1,7-disulfonic acid (CID 144520590) is ethane;prop-1-ene;2,5,6-trimethylnaphthalene-1,7-disulfonic acid.
What is the SMILES notation for ethane;prop-1-ene;2,5,6-trimethylnaphthalene-1,7-disulfonic acid?
The canonical SMILES for ethane;prop-1-ene;2,5,6-trimethylnaphthalene-1,7-disulfonic acid is C=CC.CC.Cc1ccc2c(C)c(C)c(S(=O)(=O)O)cc2c1S(=O)(=O)O.
What is the InChIKey of ethane;prop-1-ene;2,5,6-trimethylnaphthalene-1,7-disulfonic acid?
The InChIKey is OUAFKGAAJUFXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6S2.C3H6.C2H6/c1-7-4-5-10-8(2)9(3)12(20(14,15)16)6-11(10)13(7)21(17,18)19;1-3-2;1-2/h4-6H,1-3H3,(H,14,15,16)(H,17,18,19);3H,1H2,2H3;1-2H3.
What are the key properties of ethane;prop-1-ene;2,5,6-trimethylnaphthalene-1,7-disulfonic acid?
ethane;prop-1-ene;2,5,6-trimethylnaphthalene-1,7-disulfonic acid has a molecular weight of 402.53 g/mol, XLogP of 4.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;prop-1-ene;2,5,6-trimethylnaphthalene-1,7-disulfonic acid is sourced from PubChem (CID 144520590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).