tert-butylbenzene;sulfuric acid;hydrochloride

C10H17ClO4S — CID 175109933

IUPACtert-butylbenzene;sulfuric acid;hydrochloride
SMILESCC(C)(C)c1ccccc1.Cl.O=S(=O)(O)O
InChIInChI=1S/C10H14.ClH.H2O4S/c1-10(2,3)9-7-5-4-6-8-9;;1-5(2,3)4/h4-8H,1-3H3;1H;(H2,1,2,3,4)
InChIKeyWVICLQAZTFTBQH-UHFFFAOYSA-N
MW268.76 g/mol
LogP2.75
Rot. Bonds

About tert-butylbenzene;sulfuric acid;hydrochloride

tert-butylbenzene;sulfuric acid;hydrochloride (PubChem CID 175109933) has the molecular formula C10H17ClO4S and a molecular weight of 268.76 g/mol. Its IUPAC name is tert-butylbenzene;sulfuric acid;hydrochloride.

Molecular Properties

Compound Nametert-butylbenzene;sulfuric acid;hydrochloride
PubChem CID175109933
Molecular FormulaC10H17ClO4S
Molecular Weight268.76 g/mol
Exact Mass268.05
IUPAC Nametert-butylbenzene;sulfuric acid;hydrochloride
SMILESCC(C)(C)c1ccccc1.Cl.O=S(=O)(O)O
InChIInChI=1S/C10H14.ClH.H2O4S/c1-10(2,3)9-7-5-4-6-8-9;;1-5(2,3)4/h4-8H,1-3H3;1H;(H2,1,2,3,4)
InChIKeyWVICLQAZTFTBQH-UHFFFAOYSA-N
XLogP2.75
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.76
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 173469295
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CID 171375456
tert-butylbenzene;2,2-dimethylpropane;methane
CID 160959011
tert-butylbenzene;chloromethane;ethane
CID 91149652
tert-butylbenzene;molecular nitrogen
CID 146464751
benzene;tert-butylbenzene;bis(2,2-dimethylpropane);ethane
CID 158670454
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CID 10942535
tert-butylbenzene;methanimine
CID 174908280
1-(dimethylamino)-1-phenylethanesulfonic acid
CID 174528406
hydrazine;sulfuric acid;trifluoromethylbenzene
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CID 159324580

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;sulfuric acid;hydrochloride?
The IUPAC name of tert-butylbenzene;sulfuric acid;hydrochloride (CID 175109933) is tert-butylbenzene;sulfuric acid;hydrochloride.
What is the SMILES notation for tert-butylbenzene;sulfuric acid;hydrochloride?
The canonical SMILES for tert-butylbenzene;sulfuric acid;hydrochloride is CC(C)(C)c1ccccc1.Cl.O=S(=O)(O)O.
What is the InChIKey of tert-butylbenzene;sulfuric acid;hydrochloride?
The InChIKey is WVICLQAZTFTBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.ClH.H2O4S/c1-10(2,3)9-7-5-4-6-8-9;;1-5(2,3)4/h4-8H,1-3H3;1H;(H2,1,2,3,4).
What are the key properties of tert-butylbenzene;sulfuric acid;hydrochloride?
tert-butylbenzene;sulfuric acid;hydrochloride has a molecular weight of 268.76 g/mol, XLogP of 2.75, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;sulfuric acid;hydrochloride is sourced from PubChem (CID 175109933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).