benzenesulfonic acid;heptane-1,2,7-triol

C25H34O12S3 — CID 173057650

IUPACbenzenesulfonic acid;heptane-1,2,7-triol
SMILESO=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1.OCCCCCC(O)CO
InChIInChI=1S/C7H16O3.3C6H6O3S/c8-5-3-1-2-4-7(10)6-9;3*7-10(8,9)6-4-2-1-3-5-6/h7-10H,1-6H2;3*1-5H,(H,7,8,9)
InChIKeyFNAZBWHGILBSIX-UHFFFAOYSA-N
MW622.74 g/mol
LogP2.69
Rot. Bonds9

About benzenesulfonic acid;heptane-1,2,7-triol

benzenesulfonic acid;heptane-1,2,7-triol (PubChem CID 173057650) has the molecular formula C25H34O12S3 and a molecular weight of 622.74 g/mol. Its IUPAC name is benzenesulfonic acid;heptane-1,2,7-triol.

Molecular Properties

Compound Namebenzenesulfonic acid;heptane-1,2,7-triol
PubChem CID173057650
Molecular FormulaC25H34O12S3
Molecular Weight622.74 g/mol
Exact Mass622.12
IUPAC Namebenzenesulfonic acid;heptane-1,2,7-triol
SMILESO=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1.OCCCCCC(O)CO
InChIInChI=1S/C7H16O3.3C6H6O3S/c8-5-3-1-2-4-7(10)6-9;3*7-10(8,9)6-4-2-1-3-5-6/h7-10H,1-6H2;3*1-5H,(H,7,8,9)
InChIKeyFNAZBWHGILBSIX-UHFFFAOYSA-N
XLogP2.69
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.74
LogP ≤ 52.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;heptane-1,2,7-triol?
The IUPAC name of benzenesulfonic acid;heptane-1,2,7-triol (CID 173057650) is benzenesulfonic acid;heptane-1,2,7-triol.
What is the SMILES notation for benzenesulfonic acid;heptane-1,2,7-triol?
The canonical SMILES for benzenesulfonic acid;heptane-1,2,7-triol is O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1.OCCCCCC(O)CO.
What is the InChIKey of benzenesulfonic acid;heptane-1,2,7-triol?
The InChIKey is FNAZBWHGILBSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O3.3C6H6O3S/c8-5-3-1-2-4-7(10)6-9;3*7-10(8,9)6-4-2-1-3-5-6/h7-10H,1-6H2;3*1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;heptane-1,2,7-triol?
benzenesulfonic acid;heptane-1,2,7-triol has a molecular weight of 622.74 g/mol, XLogP of 2.69, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;heptane-1,2,7-triol is sourced from PubChem (CID 173057650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).