benzenesulfonic acid;benzoic acid;butane-1,2-diol

C17H22O7S — CID 90416599

IUPACbenzenesulfonic acid;benzoic acid;butane-1,2-diol
SMILESCCC(O)CO.O=C(O)c1ccccc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C7H6O2.C6H6O3S.C4H10O2/c8-7(9)6-4-2-1-3-5-6;7-10(8,9)6-4-2-1-3-5-6;1-2-4(6)3-5/h1-5H,(H,8,9);1-5H,(H,7,8,9);4-6H,2-3H2,1H3
InChIKeyWMWZDZGZIIOSKE-UHFFFAOYSA-N
MW370.42 g/mol
LogP2.07
Rot. Bonds4

About benzenesulfonic acid;benzoic acid;butane-1,2-diol

benzenesulfonic acid;benzoic acid;butane-1,2-diol (PubChem CID 90416599) has the molecular formula C17H22O7S and a molecular weight of 370.42 g/mol. Its IUPAC name is benzenesulfonic acid;benzoic acid;butane-1,2-diol.

Molecular Properties

Compound Namebenzenesulfonic acid;benzoic acid;butane-1,2-diol
PubChem CID90416599
Molecular FormulaC17H22O7S
Molecular Weight370.42 g/mol
Exact Mass370.11
IUPAC Namebenzenesulfonic acid;benzoic acid;butane-1,2-diol
SMILESCCC(O)CO.O=C(O)c1ccccc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C7H6O2.C6H6O3S.C4H10O2/c8-7(9)6-4-2-1-3-5-6;7-10(8,9)6-4-2-1-3-5-6;1-2-4(6)3-5/h1-5H,(H,8,9);1-5H,(H,7,8,9);4-6H,2-3H2,1H3
InChIKeyWMWZDZGZIIOSKE-UHFFFAOYSA-N
XLogP2.07
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 52.07
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

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CID 90416494
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benzenesulfonic acid;heptane-1,2,7-triol
CID 173057650
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(2S)-2-amino-4-ethyl-2-methylhexanoic acid;benzenesulfonic acid
CID 86608884
benzoic acid;2,2-dimethylheptane-3,5-diol
CID 66896604
benzenesulfonic acid;mercury(1+);hydrate
CID 21150893
benzoic acid;but-2-yne-1,4-diol;4-methylbenzenesulfonic acid
CID 71347119
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Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;benzoic acid;butane-1,2-diol?
The IUPAC name of benzenesulfonic acid;benzoic acid;butane-1,2-diol (CID 90416599) is benzenesulfonic acid;benzoic acid;butane-1,2-diol.
What is the SMILES notation for benzenesulfonic acid;benzoic acid;butane-1,2-diol?
The canonical SMILES for benzenesulfonic acid;benzoic acid;butane-1,2-diol is CCC(O)CO.O=C(O)c1ccccc1.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;benzoic acid;butane-1,2-diol?
The InChIKey is WMWZDZGZIIOSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C6H6O3S.C4H10O2/c8-7(9)6-4-2-1-3-5-6;7-10(8,9)6-4-2-1-3-5-6;1-2-4(6)3-5/h1-5H,(H,8,9);1-5H,(H,7,8,9);4-6H,2-3H2,1H3.
What are the key properties of benzenesulfonic acid;benzoic acid;butane-1,2-diol?
benzenesulfonic acid;benzoic acid;butane-1,2-diol has a molecular weight of 370.42 g/mol, XLogP of 2.07, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;benzoic acid;butane-1,2-diol is sourced from PubChem (CID 90416599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).