benzenesulfonic acid;pentane-2,4-diol

C11H18O5S — CID 88719615

IUPACbenzenesulfonic acid;pentane-2,4-diol
SMILESCC(O)CC(C)O.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C6H6O3S.C5H12O2/c7-10(8,9)6-4-2-1-3-5-6;1-4(6)3-5(2)7/h1-5H,(H,7,8,9);4-7H,3H2,1-2H3
InChIKeyYXZWWRYPZHDNDZ-UHFFFAOYSA-N
MW262.33 g/mol
LogP1.07
Rot. Bonds3

About benzenesulfonic acid;pentane-2,4-diol

benzenesulfonic acid;pentane-2,4-diol (PubChem CID 88719615) has the molecular formula C11H18O5S and a molecular weight of 262.33 g/mol. Its IUPAC name is benzenesulfonic acid;pentane-2,4-diol.

Molecular Properties

Compound Namebenzenesulfonic acid;pentane-2,4-diol
PubChem CID88719615
Molecular FormulaC11H18O5S
Molecular Weight262.33 g/mol
Exact Mass262.09
IUPAC Namebenzenesulfonic acid;pentane-2,4-diol
SMILESCC(O)CC(C)O.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C6H6O3S.C5H12O2/c7-10(8,9)6-4-2-1-3-5-6;1-4(6)3-5(2)7/h1-5H,(H,7,8,9);4-7H,3H2,1-2H3
InChIKeyYXZWWRYPZHDNDZ-UHFFFAOYSA-N
XLogP1.07
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzenesulfonic acid
CID 87196622
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CID 173198982
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CID 21150893
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CID 6713682
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CID 90416494
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CID 158294552
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Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;pentane-2,4-diol?
The IUPAC name of benzenesulfonic acid;pentane-2,4-diol (CID 88719615) is benzenesulfonic acid;pentane-2,4-diol.
What is the SMILES notation for benzenesulfonic acid;pentane-2,4-diol?
The canonical SMILES for benzenesulfonic acid;pentane-2,4-diol is CC(O)CC(C)O.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;pentane-2,4-diol?
The InChIKey is YXZWWRYPZHDNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3S.C5H12O2/c7-10(8,9)6-4-2-1-3-5-6;1-4(6)3-5(2)7/h1-5H,(H,7,8,9);4-7H,3H2,1-2H3.
What are the key properties of benzenesulfonic acid;pentane-2,4-diol?
benzenesulfonic acid;pentane-2,4-diol has a molecular weight of 262.33 g/mol, XLogP of 1.07, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;pentane-2,4-diol is sourced from PubChem (CID 88719615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).