butanoic acid;4-butan-2-ylbenzenesulfonic acid;ethane

C16H28O5S — CID 54128911

IUPACbutanoic acid;4-butan-2-ylbenzenesulfonic acid;ethane
SMILESCC.CCC(C)c1ccc(S(=O)(=O)O)cc1.CCCC(=O)O
InChIInChI=1S/C10H14O3S.C4H8O2.C2H6/c1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-2-3-4(5)6;1-2/h4-8H,3H2,1-2H3,(H,11,12,13);2-3H2,1H3,(H,5,6);1-2H3
InChIKeyNSXPVVLPMLTIQZ-UHFFFAOYSA-N
MW332.46 g/mol
LogP4.34
Rot. Bonds5

About butanoic acid;4-butan-2-ylbenzenesulfonic acid;ethane

butanoic acid;4-butan-2-ylbenzenesulfonic acid;ethane (PubChem CID 54128911) has the molecular formula C16H28O5S and a molecular weight of 332.46 g/mol. Its IUPAC name is butanoic acid;4-butan-2-ylbenzenesulfonic acid;ethane.

Molecular Properties

Compound Namebutanoic acid;4-butan-2-ylbenzenesulfonic acid;ethane
PubChem CID54128911
Molecular FormulaC16H28O5S
Molecular Weight332.46 g/mol
Exact Mass332.17
IUPAC Namebutanoic acid;4-butan-2-ylbenzenesulfonic acid;ethane
SMILESCC.CCC(C)c1ccc(S(=O)(=O)O)cc1.CCCC(=O)O
InChIInChI=1S/C10H14O3S.C4H8O2.C2H6/c1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-2-3-4(5)6;1-2/h4-8H,3H2,1-2H3,(H,11,12,13);2-3H2,1H3,(H,5,6);1-2H3
InChIKeyNSXPVVLPMLTIQZ-UHFFFAOYSA-N
XLogP4.34
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(N-(4-butan-2-ylphenyl)anilino)benzenesulfonic acid
CID 88869436
2-[(4-butan-2-ylphenyl)sulfonyl-propylamino]acetic acid
CID 61007380
4-(4-sulfophenyl)nonanoic acid
CID 102210354
4-tetradecan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonic acid
CID 169446924
4-[(2S)-undecan-2-yl]benzenesulfonic acid
CID 124577681
4-undecan-2-ylbenzenesulfonic acid
CID 6454295
4-(5-phenylhexan-3-yl)benzenesulfonic acid
CID 18731128
5-(4-sulfophenyl)dodecanoic acid
CID 139597216
9-(4-sulfophenyl)octadecanoic acid
CID 141320101
4-[(2R)-butan-2-yl]benzenesulfonate
CID 140600971
2-(4-butan-2-ylphenyl)sulfonyl-2-chloroacetic acid
CID 23382710
3-[(4-butan-2-ylphenyl)sulfamoyl]propanoic acid
CID 43704683

Frequently Asked Questions

What is the IUPAC name of butanoic acid;4-butan-2-ylbenzenesulfonic acid;ethane?
The IUPAC name of butanoic acid;4-butan-2-ylbenzenesulfonic acid;ethane (CID 54128911) is butanoic acid;4-butan-2-ylbenzenesulfonic acid;ethane.
What is the SMILES notation for butanoic acid;4-butan-2-ylbenzenesulfonic acid;ethane?
The canonical SMILES for butanoic acid;4-butan-2-ylbenzenesulfonic acid;ethane is CC.CCC(C)c1ccc(S(=O)(=O)O)cc1.CCCC(=O)O.
What is the InChIKey of butanoic acid;4-butan-2-ylbenzenesulfonic acid;ethane?
The InChIKey is NSXPVVLPMLTIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S.C4H8O2.C2H6/c1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-2-3-4(5)6;1-2/h4-8H,3H2,1-2H3,(H,11,12,13);2-3H2,1H3,(H,5,6);1-2H3.
What are the key properties of butanoic acid;4-butan-2-ylbenzenesulfonic acid;ethane?
butanoic acid;4-butan-2-ylbenzenesulfonic acid;ethane has a molecular weight of 332.46 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;4-butan-2-ylbenzenesulfonic acid;ethane is sourced from PubChem (CID 54128911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).