1,5-di(butan-2-yl)naphthalene-2-sulfonic acid

C18H24O3S — CID 57028772

IUPAC1,5-di(butan-2-yl)naphthalene-2-sulfonic acid
SMILESCCC(C)c1cccc2c(C(C)CC)c(S(=O)(=O)O)ccc12
InChIInChI=1S/C18H24O3S/c1-5-12(3)14-8-7-9-16-15(14)10-11-17(22(19,20)21)18(16)13(4)6-2/h7-13H,5-6H2,1-4H3,(H,19,20,21)
InChIKeyMWQNFTIKZSGBNS-UHFFFAOYSA-N
MW320.45 g/mol
LogP5.11
Rot. Bonds5

About 1,5-di(butan-2-yl)naphthalene-2-sulfonic acid

1,5-di(butan-2-yl)naphthalene-2-sulfonic acid (PubChem CID 57028772) has the molecular formula C18H24O3S and a molecular weight of 320.45 g/mol. Its IUPAC name is 1,5-di(butan-2-yl)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name1,5-di(butan-2-yl)naphthalene-2-sulfonic acid
PubChem CID57028772
Molecular FormulaC18H24O3S
Molecular Weight320.45 g/mol
Exact Mass320.14
IUPAC Name1,5-di(butan-2-yl)naphthalene-2-sulfonic acid
SMILESCCC(C)c1cccc2c(C(C)CC)c(S(=O)(=O)O)ccc12
InChIInChI=1S/C18H24O3S/c1-5-12(3)14-8-7-9-16-15(14)10-11-17(22(19,20)21)18(16)13(4)6-2/h7-13H,5-6H2,1-4H3,(H,19,20,21)
InChIKeyMWQNFTIKZSGBNS-UHFFFAOYSA-N
XLogP5.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.45
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-di(butan-2-yl)naphthalene-2-sulfonic acid?
The IUPAC name of 1,5-di(butan-2-yl)naphthalene-2-sulfonic acid (CID 57028772) is 1,5-di(butan-2-yl)naphthalene-2-sulfonic acid.
What is the SMILES notation for 1,5-di(butan-2-yl)naphthalene-2-sulfonic acid?
The canonical SMILES for 1,5-di(butan-2-yl)naphthalene-2-sulfonic acid is CCC(C)c1cccc2c(C(C)CC)c(S(=O)(=O)O)ccc12.
What is the InChIKey of 1,5-di(butan-2-yl)naphthalene-2-sulfonic acid?
The InChIKey is MWQNFTIKZSGBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3S/c1-5-12(3)14-8-7-9-16-15(14)10-11-17(22(19,20)21)18(16)13(4)6-2/h7-13H,5-6H2,1-4H3,(H,19,20,21).
What are the key properties of 1,5-di(butan-2-yl)naphthalene-2-sulfonic acid?
1,5-di(butan-2-yl)naphthalene-2-sulfonic acid has a molecular weight of 320.45 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-di(butan-2-yl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 57028772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).