benzenesulfonic acid;benzoic acid;heptane-3,5-diol

C20H28O7S — CID 90416494

IUPACbenzenesulfonic acid;benzoic acid;heptane-3,5-diol
SMILESCCC(O)CC(O)CC.O=C(O)c1ccccc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C7H6O2.C7H16O2.C6H6O3S/c8-7(9)6-4-2-1-3-5-6;1-3-6(8)5-7(9)4-2;7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,8,9);6-9H,3-5H2,1-2H3;1-5H,(H,7,8,9)
InChIKeyNLAJWYNTDNCZJJ-UHFFFAOYSA-N
MW412.50 g/mol
LogP3.24
Rot. Bonds6

About benzenesulfonic acid;benzoic acid;heptane-3,5-diol

benzenesulfonic acid;benzoic acid;heptane-3,5-diol (PubChem CID 90416494) has the molecular formula C20H28O7S and a molecular weight of 412.50 g/mol. Its IUPAC name is benzenesulfonic acid;benzoic acid;heptane-3,5-diol.

Molecular Properties

Compound Namebenzenesulfonic acid;benzoic acid;heptane-3,5-diol
PubChem CID90416494
Molecular FormulaC20H28O7S
Molecular Weight412.50 g/mol
Exact Mass412.16
IUPAC Namebenzenesulfonic acid;benzoic acid;heptane-3,5-diol
SMILESCCC(O)CC(O)CC.O=C(O)c1ccccc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C7H6O2.C7H16O2.C6H6O3S/c8-7(9)6-4-2-1-3-5-6;1-3-6(8)5-7(9)4-2;7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,8,9);6-9H,3-5H2,1-2H3;1-5H,(H,7,8,9)
InChIKeyNLAJWYNTDNCZJJ-UHFFFAOYSA-N
XLogP3.24
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzenesulfonic acid;benzoic acid;butane-1,2-diol
CID 90416599
benzenesulfonic acid;benzoic acid;ethane-1,2-diol
CID 90415206
benzoic acid;2,2-dimethylheptane-3,5-diol
CID 66896604
benzenesulfonic acid;pentane-2,4-diol
CID 88719615
benzenesulfonic acid;propanoic acid
CID 6713682
benzenesulfonic acid;(2,4-dihydroxy-6-methylheptyl) benzoate
CID 174781773
(3S,5S)-heptane-3,5-diol;bis(4-propylbenzoic acid)
CID 121293611
(3R,5R)-heptane-3,5-diol;bis(4-propylbenzoic acid)
CID 121293695
benzenesulfonic acid;mercury(1+);hydrate
CID 21150893
benzenesulfonic acid
CID 87196622
benzenesulfonic acid;butan-1-ol
CID 174774031
benzoic acid;sulfuryl difluoride
CID 22153377

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;benzoic acid;heptane-3,5-diol?
The IUPAC name of benzenesulfonic acid;benzoic acid;heptane-3,5-diol (CID 90416494) is benzenesulfonic acid;benzoic acid;heptane-3,5-diol.
What is the SMILES notation for benzenesulfonic acid;benzoic acid;heptane-3,5-diol?
The canonical SMILES for benzenesulfonic acid;benzoic acid;heptane-3,5-diol is CCC(O)CC(O)CC.O=C(O)c1ccccc1.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;benzoic acid;heptane-3,5-diol?
The InChIKey is NLAJWYNTDNCZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C7H16O2.C6H6O3S/c8-7(9)6-4-2-1-3-5-6;1-3-6(8)5-7(9)4-2;7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,8,9);6-9H,3-5H2,1-2H3;1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;benzoic acid;heptane-3,5-diol?
benzenesulfonic acid;benzoic acid;heptane-3,5-diol has a molecular weight of 412.50 g/mol, XLogP of 3.24, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;benzoic acid;heptane-3,5-diol is sourced from PubChem (CID 90416494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).