benzenesulfonic acid;2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol

C23H36O8S2 — CID 90416934

IUPACbenzenesulfonic acid;2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol
SMILESCC(C)CCC(CO)(CO)C(C)C.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C11H24O2.2C6H6O3S/c1-9(2)5-6-11(7-12,8-13)10(3)4;2*7-10(8,9)6-4-2-1-3-5-6/h9-10,12-13H,5-8H2,1-4H3;2*1-5H,(H,7,8,9)
InChIKeyORARGLBPHCIEAP-UHFFFAOYSA-N
MW504.67 g/mol
LogP3.92
Rot. Bonds8

About benzenesulfonic acid;2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol

benzenesulfonic acid;2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol (PubChem CID 90416934) has the molecular formula C23H36O8S2 and a molecular weight of 504.67 g/mol. Its IUPAC name is benzenesulfonic acid;2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol.

Molecular Properties

Compound Namebenzenesulfonic acid;2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol
PubChem CID90416934
Molecular FormulaC23H36O8S2
Molecular Weight504.67 g/mol
Exact Mass504.19
IUPAC Namebenzenesulfonic acid;2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol
SMILESCC(C)CCC(CO)(CO)C(C)C.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C11H24O2.2C6H6O3S/c1-9(2)5-6-11(7-12,8-13)10(3)4;2*7-10(8,9)6-4-2-1-3-5-6/h9-10,12-13H,5-8H2,1-4H3;2*1-5H,(H,7,8,9)
InChIKeyORARGLBPHCIEAP-UHFFFAOYSA-N
XLogP3.92
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.67
LogP ≤ 53.92
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

2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;phthalic acid
CID 69304436
benzoic acid;2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;2-oxo-2-phenylacetic acid
CID 90415737
tricalcium;benzenesulfonic acid;hydride
CID 173198982
benzenesulfonic acid;pentane-2,4-diol
CID 88719615
benzenesulfonic acid
CID 87196622
benzenesulfonic acid;2-propylpropane-1,3-diol
CID 88719829
potassium benzenesulfonic acid
CID 19930600
benzenesulfonic acid;silane
CID 175365915
benzenesulfonic acid;manganese
CID 87184776
benzenesulfonic acid;benzoic acid;ethane-1,2-diol
CID 90415206
2-amino-3-methylbutanoic acid;benzenesulfonic acid
CID 162223719
benzoic acid;2-(3-methylbutyl)-2-propan-2-ylbutane-1,3-diol
CID 175248134

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol?
The IUPAC name of benzenesulfonic acid;2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol (CID 90416934) is benzenesulfonic acid;2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol.
What is the SMILES notation for benzenesulfonic acid;2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol?
The canonical SMILES for benzenesulfonic acid;2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol is CC(C)CCC(CO)(CO)C(C)C.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol?
The InChIKey is ORARGLBPHCIEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O2.2C6H6O3S/c1-9(2)5-6-11(7-12,8-13)10(3)4;2*7-10(8,9)6-4-2-1-3-5-6/h9-10,12-13H,5-8H2,1-4H3;2*1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol?
benzenesulfonic acid;2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol has a molecular weight of 504.67 g/mol, XLogP of 3.92, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol is sourced from PubChem (CID 90416934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).