heptan-2-ol;4-methylbenzenesulfonic acid

C14H24O4S — CID 71366776

IUPACheptan-2-ol;4-methylbenzenesulfonic acid
SMILESCCCCCC(C)O.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C7H16O/c1-6-2-4-7(5-3-6)11(8,9)10;1-3-4-5-6-7(2)8/h2-5H,1H3,(H,8,9,10);7-8H,3-6H2,1-2H3
InChIKeyXFKOECWDRFJJDJ-UHFFFAOYSA-N
MW288.41 g/mol
LogP3.19
Rot. Bonds5

About heptan-2-ol;4-methylbenzenesulfonic acid

heptan-2-ol;4-methylbenzenesulfonic acid (PubChem CID 71366776) has the molecular formula C14H24O4S and a molecular weight of 288.41 g/mol. Its IUPAC name is heptan-2-ol;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Nameheptan-2-ol;4-methylbenzenesulfonic acid
PubChem CID71366776
Molecular FormulaC14H24O4S
Molecular Weight288.41 g/mol
Exact Mass288.14
IUPAC Nameheptan-2-ol;4-methylbenzenesulfonic acid
SMILESCCCCCC(C)O.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C7H16O/c1-6-2-4-7(5-3-6)11(8,9)10;1-3-4-5-6-7(2)8/h2-5H,1H3,(H,8,9,10);7-8H,3-6H2,1-2H3
InChIKeyXFKOECWDRFJJDJ-UHFFFAOYSA-N
XLogP3.19
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

hexane-2,5-diol;bis(4-methylbenzenesulfonic acid)
CID 88693711
decan-4-ol;4-methylbenzenesulfonic acid
CID 71369970
CID 173074049
CID 173074049
octane;octan-2-ol;bis(1,4-xylene)
CID 161441445
(2S)-2-fluorooctan-1-ol;4-methylbenzenesulfonic acid
CID 71352221
4-methylbenzenesulfonic acid;undecan-1-ol
CID 71361989
4-methylbenzenesulfonic acid;octadecanamide
CID 174323507
azane;hexadecyl(trimethyl)azanium;4-methylbenzenesulfonic acid
CID 174462919
4-methylbenzenesulfonic acid;tris-decyl(methyl)azanium
CID 87344110
3,4-diethyldecan-3-amine;4-methylbenzenesulfonic acid
CID 174992090
4-[(2S)-undecan-2-yl]benzenesulfonic acid
CID 124577681
4-tetradecan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonic acid
CID 169446924

Frequently Asked Questions

What is the IUPAC name of heptan-2-ol;4-methylbenzenesulfonic acid?
The IUPAC name of heptan-2-ol;4-methylbenzenesulfonic acid (CID 71366776) is heptan-2-ol;4-methylbenzenesulfonic acid.
What is the SMILES notation for heptan-2-ol;4-methylbenzenesulfonic acid?
The canonical SMILES for heptan-2-ol;4-methylbenzenesulfonic acid is CCCCCC(C)O.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of heptan-2-ol;4-methylbenzenesulfonic acid?
The InChIKey is XFKOECWDRFJJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C7H16O/c1-6-2-4-7(5-3-6)11(8,9)10;1-3-4-5-6-7(2)8/h2-5H,1H3,(H,8,9,10);7-8H,3-6H2,1-2H3.
What are the key properties of heptan-2-ol;4-methylbenzenesulfonic acid?
heptan-2-ol;4-methylbenzenesulfonic acid has a molecular weight of 288.41 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-2-ol;4-methylbenzenesulfonic acid is sourced from PubChem (CID 71366776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).