butane;ethane;1-ethyl-4-methylbenzene;methanesulfonic acid;3,4,7-trimethylnaphthalene-2-sulfonic acid

C31H52O6S2 — CID 144526183

IUPACbutane;ethane;1-ethyl-4-methylbenzene;methanesulfonic acid;3,4,7-trimethylnaphthalene-2-sulfonic acid
SMILESCC.CC.CCCC.CCc1ccc(C)cc1.CS(=O)(=O)O.Cc1ccc2c(C)c(C)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C13H14O3S.C9H12.C4H10.2C2H6.CH4O3S/c1-8-4-5-12-9(2)10(3)13(17(14,15)16)7-11(12)6-8;1-3-9-6-4-8(2)5-7-9;1-3-4-2;2*1-2;1-5(2,3)4/h4-7H,1-3H3,(H,14,15,16);4-7H,3H2,1-2H3;3-4H2,1-2H3;2*1-2H3;1H3,(H,2,3,4)
InChIKeyJJKUCBOSOUSXSW-UHFFFAOYSA-N
MW584.89 g/mol
LogP8.93
Rot. Bonds3

About butane;ethane;1-ethyl-4-methylbenzene;methanesulfonic acid;3,4,7-trimethylnaphthalene-2-sulfonic acid

butane;ethane;1-ethyl-4-methylbenzene;methanesulfonic acid;3,4,7-trimethylnaphthalene-2-sulfonic acid (PubChem CID 144526183) has the molecular formula C31H52O6S2 and a molecular weight of 584.89 g/mol. Its IUPAC name is butane;ethane;1-ethyl-4-methylbenzene;methanesulfonic acid;3,4,7-trimethylnaphthalene-2-sulfonic acid.

Molecular Properties

Compound Namebutane;ethane;1-ethyl-4-methylbenzene;methanesulfonic acid;3,4,7-trimethylnaphthalene-2-sulfonic acid
PubChem CID144526183
Molecular FormulaC31H52O6S2
Molecular Weight584.89 g/mol
Exact Mass584.32
IUPAC Namebutane;ethane;1-ethyl-4-methylbenzene;methanesulfonic acid;3,4,7-trimethylnaphthalene-2-sulfonic acid
SMILESCC.CC.CCCC.CCc1ccc(C)cc1.CS(=O)(=O)O.Cc1ccc2c(C)c(C)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C13H14O3S.C9H12.C4H10.2C2H6.CH4O3S/c1-8-4-5-12-9(2)10(3)13(17(14,15)16)7-11(12)6-8;1-3-9-6-4-8(2)5-7-9;1-3-4-2;2*1-2;1-5(2,3)4/h4-7H,1-3H3,(H,14,15,16);4-7H,3H2,1-2H3;3-4H2,1-2H3;2*1-2H3;1H3,(H,2,3,4)
InChIKeyJJKUCBOSOUSXSW-UHFFFAOYSA-N
XLogP8.93
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.89
LogP ≤ 58.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,7-dimethyl-3-propylnaphthalene-2-sulfonic acid
CID 144520629
1,7-dimethylnaphthalene-2-sulfonic acid
CID 101323785
3-ethyl-1,2,6-trimethylnaphthalene
CID 91078204
4-ethyl-2-methylbenzenesulfonic acid
CID 87265774
2-ethyl-7-methylphenanthrene
CID 59758331
3,6-dipropylnaphthalene-1-sulfonic acid
CID 101322452
3-methyl-7-[(6-methyl-8-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid
CID 102104390
2-amino-4-methylbenzenesulfonic acid;methanamine
CID 19738432
3-amino-4-hydroxy-7-propylnaphthalene-2-sulfonic acid
CID 145496515
sodium;3,7-dimethylnaphthalene-1-sulfonic acid;hydride
CID 173399214
3-hydroxy-4-methylnaphthalene-2,7-disulfonic acid
CID 20736921
ethane;1-ethyl-4-methylbenzene;fluoromethane
CID 142146910

Frequently Asked Questions

What is the IUPAC name of butane;ethane;1-ethyl-4-methylbenzene;methanesulfonic acid;3,4,7-trimethylnaphthalene-2-sulfonic acid?
The IUPAC name of butane;ethane;1-ethyl-4-methylbenzene;methanesulfonic acid;3,4,7-trimethylnaphthalene-2-sulfonic acid (CID 144526183) is butane;ethane;1-ethyl-4-methylbenzene;methanesulfonic acid;3,4,7-trimethylnaphthalene-2-sulfonic acid.
What is the SMILES notation for butane;ethane;1-ethyl-4-methylbenzene;methanesulfonic acid;3,4,7-trimethylnaphthalene-2-sulfonic acid?
The canonical SMILES for butane;ethane;1-ethyl-4-methylbenzene;methanesulfonic acid;3,4,7-trimethylnaphthalene-2-sulfonic acid is CC.CC.CCCC.CCc1ccc(C)cc1.CS(=O)(=O)O.Cc1ccc2c(C)c(C)c(S(=O)(=O)O)cc2c1.
What is the InChIKey of butane;ethane;1-ethyl-4-methylbenzene;methanesulfonic acid;3,4,7-trimethylnaphthalene-2-sulfonic acid?
The InChIKey is JJKUCBOSOUSXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S.C9H12.C4H10.2C2H6.CH4O3S/c1-8-4-5-12-9(2)10(3)13(17(14,15)16)7-11(12)6-8;1-3-9-6-4-8(2)5-7-9;1-3-4-2;2*1-2;1-5(2,3)4/h4-7H,1-3H3,(H,14,15,16);4-7H,3H2,1-2H3;3-4H2,1-2H3;2*1-2H3;1H3,(H,2,3,4).
What are the key properties of butane;ethane;1-ethyl-4-methylbenzene;methanesulfonic acid;3,4,7-trimethylnaphthalene-2-sulfonic acid?
butane;ethane;1-ethyl-4-methylbenzene;methanesulfonic acid;3,4,7-trimethylnaphthalene-2-sulfonic acid has a molecular weight of 584.89 g/mol, XLogP of 8.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;1-ethyl-4-methylbenzene;methanesulfonic acid;3,4,7-trimethylnaphthalene-2-sulfonic acid is sourced from PubChem (CID 144526183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).