hexane-2,5-diol;bis(4-methylbenzenesulfonic acid)

C20H30O8S2 — CID 88693711

IUPAChexane-2,5-diol;bis(4-methylbenzenesulfonic acid)
SMILESCC(O)CCC(C)O.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/2C7H8O3S.C6H14O2/c2*1-6-2-4-7(5-3-6)11(8,9)10;1-5(7)3-4-6(2)8/h2*2-5H,1H3,(H,8,9,10);5-8H,3-4H2,1-2H3
InChIKeyMBBPIXBTSVHZKE-UHFFFAOYSA-N
MW462.59 g/mol
LogP3.01
Rot. Bonds5

About hexane-2,5-diol;bis(4-methylbenzenesulfonic acid)

hexane-2,5-diol;bis(4-methylbenzenesulfonic acid) (PubChem CID 88693711) has the molecular formula C20H30O8S2 and a molecular weight of 462.59 g/mol. Its IUPAC name is hexane-2,5-diol;bis(4-methylbenzenesulfonic acid).

Molecular Properties

Compound Namehexane-2,5-diol;bis(4-methylbenzenesulfonic acid)
PubChem CID88693711
Molecular FormulaC20H30O8S2
Molecular Weight462.59 g/mol
Exact Mass462.14
IUPAC Namehexane-2,5-diol;bis(4-methylbenzenesulfonic acid)
SMILESCC(O)CCC(C)O.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/2C7H8O3S.C6H14O2/c2*1-6-2-4-7(5-3-6)11(8,9)10;1-5(7)3-4-6(2)8/h2*2-5H,1H3,(H,8,9,10);5-8H,3-4H2,1-2H3
InChIKeyMBBPIXBTSVHZKE-UHFFFAOYSA-N
XLogP3.01
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

heptan-2-ol;4-methylbenzenesulfonic acid
CID 71366776
4-methylbenzenesulfonic acid
CID 157221593
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CID 71381106
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
benzene;4-methylbenzenesulfonic acid
CID 22637252
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448

Frequently Asked Questions

What is the IUPAC name of hexane-2,5-diol;bis(4-methylbenzenesulfonic acid)?
The IUPAC name of hexane-2,5-diol;bis(4-methylbenzenesulfonic acid) (CID 88693711) is hexane-2,5-diol;bis(4-methylbenzenesulfonic acid).
What is the SMILES notation for hexane-2,5-diol;bis(4-methylbenzenesulfonic acid)?
The canonical SMILES for hexane-2,5-diol;bis(4-methylbenzenesulfonic acid) is CC(O)CCC(C)O.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of hexane-2,5-diol;bis(4-methylbenzenesulfonic acid)?
The InChIKey is MBBPIXBTSVHZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H8O3S.C6H14O2/c2*1-6-2-4-7(5-3-6)11(8,9)10;1-5(7)3-4-6(2)8/h2*2-5H,1H3,(H,8,9,10);5-8H,3-4H2,1-2H3.
What are the key properties of hexane-2,5-diol;bis(4-methylbenzenesulfonic acid)?
hexane-2,5-diol;bis(4-methylbenzenesulfonic acid) has a molecular weight of 462.59 g/mol, XLogP of 3.01, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-2,5-diol;bis(4-methylbenzenesulfonic acid) is sourced from PubChem (CID 88693711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).