benzene;methane;oxathiolane 2,2-dioxide;3-phenylpropane-1-sulfonic acid;trichloroalumane

C19H28AlCl3O6S2 — CID 157389103

IUPACbenzene;methane;oxathiolane 2,2-dioxide;3-phenylpropane-1-sulfonic acid;trichloroalumane
SMILESC.Cl[Al](Cl)Cl.O=S(=O)(O)CCCc1ccccc1.O=S1(=O)CCCO1.c1ccccc1
InChIInChI=1S/C9H12O3S.C6H6.C3H6O3S.CH4.Al.3ClH/c10-13(11,12)8-4-7-9-5-2-1-3-6-9;1-2-4-6-5-3-1;4-7(5)3-1-2-6-7;;;;;/h1-3,5-6H,4,7-8H2,(H,10,11,12);1-6H;1-3H2;1H4;;3*1H/q;;;;+3;;;/p-3
InChIKeyBLUAWSVJPRNKCU-UHFFFAOYSA-K
MW549.90 g/mol
LogP5.25
Rot. Bonds4

About benzene;methane;oxathiolane 2,2-dioxide;3-phenylpropane-1-sulfonic acid;trichloroalumane

benzene;methane;oxathiolane 2,2-dioxide;3-phenylpropane-1-sulfonic acid;trichloroalumane (PubChem CID 157389103) has the molecular formula C19H28AlCl3O6S2 and a molecular weight of 549.90 g/mol. Its IUPAC name is benzene;methane;oxathiolane 2,2-dioxide;3-phenylpropane-1-sulfonic acid;trichloroalumane.

Molecular Properties

Compound Namebenzene;methane;oxathiolane 2,2-dioxide;3-phenylpropane-1-sulfonic acid;trichloroalumane
PubChem CID157389103
Molecular FormulaC19H28AlCl3O6S2
Molecular Weight549.90 g/mol
Exact Mass548.02
IUPAC Namebenzene;methane;oxathiolane 2,2-dioxide;3-phenylpropane-1-sulfonic acid;trichloroalumane
SMILESC.Cl[Al](Cl)Cl.O=S(=O)(O)CCCc1ccccc1.O=S1(=O)CCCO1.c1ccccc1
InChIInChI=1S/C9H12O3S.C6H6.C3H6O3S.CH4.Al.3ClH/c10-13(11,12)8-4-7-9-5-2-1-3-6-9;1-2-4-6-5-3-1;4-7(5)3-1-2-6-7;;;;;/h1-3,5-6H,4,7-8H2,(H,10,11,12);1-6H;1-3H2;1H4;;3*1H/q;;;;+3;;;/p-3
InChIKeyBLUAWSVJPRNKCU-UHFFFAOYSA-K
XLogP5.25
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.90
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene;methane;oxathiolane 2,2-dioxide;3-phenylpropane-1-sulfonic acid;trichloroalumane?
The IUPAC name of benzene;methane;oxathiolane 2,2-dioxide;3-phenylpropane-1-sulfonic acid;trichloroalumane (CID 157389103) is benzene;methane;oxathiolane 2,2-dioxide;3-phenylpropane-1-sulfonic acid;trichloroalumane.
What is the SMILES notation for benzene;methane;oxathiolane 2,2-dioxide;3-phenylpropane-1-sulfonic acid;trichloroalumane?
The canonical SMILES for benzene;methane;oxathiolane 2,2-dioxide;3-phenylpropane-1-sulfonic acid;trichloroalumane is C.Cl[Al](Cl)Cl.O=S(=O)(O)CCCc1ccccc1.O=S1(=O)CCCO1.c1ccccc1.
What is the InChIKey of benzene;methane;oxathiolane 2,2-dioxide;3-phenylpropane-1-sulfonic acid;trichloroalumane?
The InChIKey is BLUAWSVJPRNKCU-UHFFFAOYSA-K. The full InChI is InChI=1S/C9H12O3S.C6H6.C3H6O3S.CH4.Al.3ClH/c10-13(11,12)8-4-7-9-5-2-1-3-6-9;1-2-4-6-5-3-1;4-7(5)3-1-2-6-7;;;;;/h1-3,5-6H,4,7-8H2,(H,10,11,12);1-6H;1-3H2;1H4;;3*1H/q;;;;+3;;;/p-3.
What are the key properties of benzene;methane;oxathiolane 2,2-dioxide;3-phenylpropane-1-sulfonic acid;trichloroalumane?
benzene;methane;oxathiolane 2,2-dioxide;3-phenylpropane-1-sulfonic acid;trichloroalumane has a molecular weight of 549.90 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;methane;oxathiolane 2,2-dioxide;3-phenylpropane-1-sulfonic acid;trichloroalumane is sourced from PubChem (CID 157389103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).