(3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl)benzene;chloroform;sulfurochloridic acid

C20H34Cl4O3S — CID 91009982

IUPAC(3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl)benzene;chloroform;sulfurochloridic acid
SMILESCC(C)(C)C(c1ccccc1)(C(C)(C)C)C(C)(C)C.ClC(Cl)Cl.O=S(=O)(O)Cl
InChIInChI=1S/C19H32.CHCl3.ClHO3S/c1-16(2,3)19(17(4,5)6,18(7,8)9)15-13-11-10-12-14-15;2-1(3)4;1-5(2,3)4/h10-14H,1-9H3;1H;(H,2,3,4)
InChIKeyVAUCPXXICXZGCK-UHFFFAOYSA-N
MW496.37 g/mol
LogP8.08
Rot. Bonds1

About (3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl)benzene;chloroform;sulfurochloridic acid

(3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl)benzene;chloroform;sulfurochloridic acid (PubChem CID 91009982) has the molecular formula C20H34Cl4O3S and a molecular weight of 496.37 g/mol. Its IUPAC name is (3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl)benzene;chloroform;sulfurochloridic acid.

Molecular Properties

Compound Name(3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl)benzene;chloroform;sulfurochloridic acid
PubChem CID91009982
Molecular FormulaC20H34Cl4O3S
Molecular Weight496.37 g/mol
Exact Mass494.10
IUPAC Name(3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl)benzene;chloroform;sulfurochloridic acid
SMILESCC(C)(C)C(c1ccccc1)(C(C)(C)C)C(C)(C)C.ClC(Cl)Cl.O=S(=O)(O)Cl
InChIInChI=1S/C19H32.CHCl3.ClHO3S/c1-16(2,3)19(17(4,5)6,18(7,8)9)15-13-11-10-12-14-15;2-1(3)4;1-5(2,3)4/h10-14H,1-9H3;1H;(H,2,3,4)
InChIKeyVAUCPXXICXZGCK-UHFFFAOYSA-N
XLogP8.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.37
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl)benzene;chloroform;sulfurochloridic acid?
The IUPAC name of (3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl)benzene;chloroform;sulfurochloridic acid (CID 91009982) is (3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl)benzene;chloroform;sulfurochloridic acid.
What is the SMILES notation for (3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl)benzene;chloroform;sulfurochloridic acid?
The canonical SMILES for (3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl)benzene;chloroform;sulfurochloridic acid is CC(C)(C)C(c1ccccc1)(C(C)(C)C)C(C)(C)C.ClC(Cl)Cl.O=S(=O)(O)Cl.
What is the InChIKey of (3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl)benzene;chloroform;sulfurochloridic acid?
The InChIKey is VAUCPXXICXZGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32.CHCl3.ClHO3S/c1-16(2,3)19(17(4,5)6,18(7,8)9)15-13-11-10-12-14-15;2-1(3)4;1-5(2,3)4/h10-14H,1-9H3;1H;(H,2,3,4).
What are the key properties of (3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl)benzene;chloroform;sulfurochloridic acid?
(3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl)benzene;chloroform;sulfurochloridic acid has a molecular weight of 496.37 g/mol, XLogP of 8.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl)benzene;chloroform;sulfurochloridic acid is sourced from PubChem (CID 91009982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).