benzenesulfonic acid;1,1,1-trifluoro-3-methylpentane-2,4-diol

C18H23F3O8S2 — CID 90415658

IUPACbenzenesulfonic acid;1,1,1-trifluoro-3-methylpentane-2,4-diol
SMILESCC(O)C(C)C(O)C(F)(F)F.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C6H11F3O2.2C6H6O3S/c1-3(4(2)10)5(11)6(7,8)9;2*7-10(8,9)6-4-2-1-3-5-6/h3-5,10-11H,1-2H3;2*1-5H,(H,7,8,9)
InChIKeyOXNACPIFYGRKRO-UHFFFAOYSA-N
MW488.50 g/mol
LogP2.79
Rot. Bonds4

About benzenesulfonic acid;1,1,1-trifluoro-3-methylpentane-2,4-diol

benzenesulfonic acid;1,1,1-trifluoro-3-methylpentane-2,4-diol (PubChem CID 90415658) has the molecular formula C18H23F3O8S2 and a molecular weight of 488.50 g/mol. Its IUPAC name is benzenesulfonic acid;1,1,1-trifluoro-3-methylpentane-2,4-diol.

Molecular Properties

Compound Namebenzenesulfonic acid;1,1,1-trifluoro-3-methylpentane-2,4-diol
PubChem CID90415658
Molecular FormulaC18H23F3O8S2
Molecular Weight488.50 g/mol
Exact Mass488.08
IUPAC Namebenzenesulfonic acid;1,1,1-trifluoro-3-methylpentane-2,4-diol
SMILESCC(O)C(C)C(O)C(F)(F)F.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C6H11F3O2.2C6H6O3S/c1-3(4(2)10)5(11)6(7,8)9;2*7-10(8,9)6-4-2-1-3-5-6/h3-5,10-11H,1-2H3;2*1-5H,(H,7,8,9)
InChIKeyOXNACPIFYGRKRO-UHFFFAOYSA-N
XLogP2.79
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 52.79
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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Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;1,1,1-trifluoro-3-methylpentane-2,4-diol?
The IUPAC name of benzenesulfonic acid;1,1,1-trifluoro-3-methylpentane-2,4-diol (CID 90415658) is benzenesulfonic acid;1,1,1-trifluoro-3-methylpentane-2,4-diol.
What is the SMILES notation for benzenesulfonic acid;1,1,1-trifluoro-3-methylpentane-2,4-diol?
The canonical SMILES for benzenesulfonic acid;1,1,1-trifluoro-3-methylpentane-2,4-diol is CC(O)C(C)C(O)C(F)(F)F.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;1,1,1-trifluoro-3-methylpentane-2,4-diol?
The InChIKey is OXNACPIFYGRKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3O2.2C6H6O3S/c1-3(4(2)10)5(11)6(7,8)9;2*7-10(8,9)6-4-2-1-3-5-6/h3-5,10-11H,1-2H3;2*1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;1,1,1-trifluoro-3-methylpentane-2,4-diol?
benzenesulfonic acid;1,1,1-trifluoro-3-methylpentane-2,4-diol has a molecular weight of 488.50 g/mol, XLogP of 2.79, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;1,1,1-trifluoro-3-methylpentane-2,4-diol is sourced from PubChem (CID 90415658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).