2,4-dibutoxybenzenesulfonic acid

C14H22O5S — CID 23120668

IUPAC2,4-dibutoxybenzenesulfonic acid
SMILESCCCCOc1ccc(S(=O)(=O)O)c(OCCCC)c1
InChIInChI=1S/C14H22O5S/c1-3-5-9-18-12-7-8-14(20(15,16)17)13(11-12)19-10-6-4-2/h7-8,11H,3-6,9-10H2,1-2H3,(H,15,16,17)
InChIKeyLFWDFFBCXQJOJS-UHFFFAOYSA-N
MW302.39 g/mol
LogP3.29
Rot. Bonds9

About 2,4-dibutoxybenzenesulfonic acid

2,4-dibutoxybenzenesulfonic acid (PubChem CID 23120668) has the molecular formula C14H22O5S and a molecular weight of 302.39 g/mol. Its IUPAC name is 2,4-dibutoxybenzenesulfonic acid.

Molecular Properties

Compound Name2,4-dibutoxybenzenesulfonic acid
PubChem CID23120668
Molecular FormulaC14H22O5S
Molecular Weight302.39 g/mol
Exact Mass302.12
IUPAC Name2,4-dibutoxybenzenesulfonic acid
SMILESCCCCOc1ccc(S(=O)(=O)O)c(OCCCC)c1
InChIInChI=1S/C14H22O5S/c1-3-5-9-18-12-7-8-14(20(15,16)17)13(11-12)19-10-6-4-2/h7-8,11H,3-6,9-10H2,1-2H3,(H,15,16,17)
InChIKeyLFWDFFBCXQJOJS-UHFFFAOYSA-N
XLogP3.29
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-octadecoxybenzenesulfonic acid
CID 87684045
2-butoxybenzenesulfonic acid
CID 22564598
2-octadecoxybenzenesulfonic acid
CID 154123523
4-decoxy-2-hexoxybenzoic acid
CID 141156533
(2,4-dipentoxyphenyl)methanol
CID 54794877
2,4-diethoxy-N-octylbenzenesulfonamide
CID 67803858
(2-butoxy-4-propoxyphenyl)methanamine
CID 43472095
5-nonyl-2-[6-(4-nonyl-2-sulfophenoxy)hexoxy]benzenesulfonic acid
CID 91030401
2-(3-butoxy-4-tert-butylphenoxy)acetic acid
CID 21097481
2-(4-hexylphenoxy)-4-hydroxybenzenesulfonic acid
CID 101291386
2-(4-hydroxyphenoxy)-4-nonylbenzenesulfonic acid
CID 101294205
2-[4-ethyl-3-(2-hydroxyethoxy)phenoxy]ethanol
CID 23651183

Frequently Asked Questions

What is the IUPAC name of 2,4-dibutoxybenzenesulfonic acid?
The IUPAC name of 2,4-dibutoxybenzenesulfonic acid (CID 23120668) is 2,4-dibutoxybenzenesulfonic acid.
What is the SMILES notation for 2,4-dibutoxybenzenesulfonic acid?
The canonical SMILES for 2,4-dibutoxybenzenesulfonic acid is CCCCOc1ccc(S(=O)(=O)O)c(OCCCC)c1.
What is the InChIKey of 2,4-dibutoxybenzenesulfonic acid?
The InChIKey is LFWDFFBCXQJOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5S/c1-3-5-9-18-12-7-8-14(20(15,16)17)13(11-12)19-10-6-4-2/h7-8,11H,3-6,9-10H2,1-2H3,(H,15,16,17).
What are the key properties of 2,4-dibutoxybenzenesulfonic acid?
2,4-dibutoxybenzenesulfonic acid has a molecular weight of 302.39 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibutoxybenzenesulfonic acid is sourced from PubChem (CID 23120668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).