1-tert-butylsulfonyl-4-chlorobenzene;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C14H13ClF6O4S — CID 159744159

IUPAC1-tert-butylsulfonyl-4-chlorobenzene;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESCC(C)(C)S(=O)(=O)c1ccc(Cl)cc1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H13ClO2S.C4F6O2/c1-10(2,3)14(12,13)9-6-4-8(11)5-7-9;5-3(6,7)1(11)2(12)4(8,9)10/h4-7H,1-3H3;
InChIKeyNCVHANSGNYVKTR-UHFFFAOYSA-N
MW426.76 g/mol
LogP4.16
Rot. Bonds2

About 1-tert-butylsulfonyl-4-chlorobenzene;1,1,1,4,4,4-hexafluorobutane-2,3-dione

1-tert-butylsulfonyl-4-chlorobenzene;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 159744159) has the molecular formula C14H13ClF6O4S and a molecular weight of 426.76 g/mol. Its IUPAC name is 1-tert-butylsulfonyl-4-chlorobenzene;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound Name1-tert-butylsulfonyl-4-chlorobenzene;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID159744159
Molecular FormulaC14H13ClF6O4S
Molecular Weight426.76 g/mol
Exact Mass426.01
IUPAC Name1-tert-butylsulfonyl-4-chlorobenzene;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESCC(C)(C)S(=O)(=O)c1ccc(Cl)cc1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H13ClO2S.C4F6O2/c1-10(2,3)14(12,13)9-6-4-8(11)5-7-9;5-3(6,7)1(11)2(12)4(8,9)10/h4-7H,1-3H3;
InChIKeyNCVHANSGNYVKTR-UHFFFAOYSA-N
XLogP4.16
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.76
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfonyl-4-chlorobenzene;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The IUPAC name of 1-tert-butylsulfonyl-4-chlorobenzene;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 159744159) is 1-tert-butylsulfonyl-4-chlorobenzene;1,1,1,4,4,4-hexafluorobutane-2,3-dione.
What is the SMILES notation for 1-tert-butylsulfonyl-4-chlorobenzene;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The canonical SMILES for 1-tert-butylsulfonyl-4-chlorobenzene;1,1,1,4,4,4-hexafluorobutane-2,3-dione is CC(C)(C)S(=O)(=O)c1ccc(Cl)cc1.O=C(C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-tert-butylsulfonyl-4-chlorobenzene;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is NCVHANSGNYVKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO2S.C4F6O2/c1-10(2,3)14(12,13)9-6-4-8(11)5-7-9;5-3(6,7)1(11)2(12)4(8,9)10/h4-7H,1-3H3;.
What are the key properties of 1-tert-butylsulfonyl-4-chlorobenzene;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
1-tert-butylsulfonyl-4-chlorobenzene;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 426.76 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfonyl-4-chlorobenzene;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 159744159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).