1-(benzenesulfonyl)-2,4-di(propan-2-yl)benzene;sulfuryl dichloride

C18H22Cl2O4S2 — CID 174560883

IUPAC1-(benzenesulfonyl)-2,4-di(propan-2-yl)benzene;sulfuryl dichloride
SMILESCC(C)c1ccc(S(=O)(=O)c2ccccc2)c(C(C)C)c1.O=S(=O)(Cl)Cl
InChIInChI=1S/C18H22O2S.Cl2O2S/c1-13(2)15-10-11-18(17(12-15)14(3)4)21(19,20)16-8-6-5-7-9-16;1-5(2,3)4/h5-14H,1-4H3;
InChIKeyVICGCPFZQVMILX-UHFFFAOYSA-N
MW437.41 g/mol
LogP5.47
Rot. Bonds4

About 1-(benzenesulfonyl)-2,4-di(propan-2-yl)benzene;sulfuryl dichloride

1-(benzenesulfonyl)-2,4-di(propan-2-yl)benzene;sulfuryl dichloride (PubChem CID 174560883) has the molecular formula C18H22Cl2O4S2 and a molecular weight of 437.41 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2,4-di(propan-2-yl)benzene;sulfuryl dichloride.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2,4-di(propan-2-yl)benzene;sulfuryl dichloride
PubChem CID174560883
Molecular FormulaC18H22Cl2O4S2
Molecular Weight437.41 g/mol
Exact Mass436.03
IUPAC Name1-(benzenesulfonyl)-2,4-di(propan-2-yl)benzene;sulfuryl dichloride
SMILESCC(C)c1ccc(S(=O)(=O)c2ccccc2)c(C(C)C)c1.O=S(=O)(Cl)Cl
InChIInChI=1S/C18H22O2S.Cl2O2S/c1-13(2)15-10-11-18(17(12-15)14(3)4)21(19,20)16-8-6-5-7-9-16;1-5(2,3)4/h5-14H,1-4H3;
InChIKeyVICGCPFZQVMILX-UHFFFAOYSA-N
XLogP5.47
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.41
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-fluorophenyl)prop-2-enylsulfonyl]-2,4-di(propan-2-yl)benzene;sulfuryl dichloride
CID 174560865
1,3-di(propan-2-yl)benzene;sulfuryl dichloride
CID 174899363
5-(benzenesulfonyl)-N-(2-phenylethyl)-2,4-di(propan-2-yl)benzenesulfonamide
CID 57430176
2-[5-propan-2-yl-2-(4-propan-2-ylphenyl)sulfonylphenyl]sulfonylpyridine
CID 10026441
4-(2-propan-2-ylphenyl)sulfonylphenol
CID 19759097
4-methyl-1-(4-methyl-2-propan-2-ylphenyl)sulfonyl-2-propan-2-ylbenzene
CID 54063332
1-[1-(4-fluorophenyl)prop-2-enylsulfonyl]-2,4-di(propan-2-yl)benzene
CID 174560866
2,4-bis[(4-chlorophenyl)sulfonyl]-5-propan-2-ylphenol
CID 139696725
1,2-bis(benzenesulfonyl)benzene
CID 19980733
cumene;sulfurochloridic acid
CID 23037521
(1S,2S)-1-[4-(2-methylphenyl)sulfonylphenyl]-2-phenylethane-1,2-diamine
CID 67042946
1-(2-phenylpropan-2-yl)-2,4-di(propan-2-yl)benzene
CID 170780571

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2,4-di(propan-2-yl)benzene;sulfuryl dichloride?
The IUPAC name of 1-(benzenesulfonyl)-2,4-di(propan-2-yl)benzene;sulfuryl dichloride (CID 174560883) is 1-(benzenesulfonyl)-2,4-di(propan-2-yl)benzene;sulfuryl dichloride.
What is the SMILES notation for 1-(benzenesulfonyl)-2,4-di(propan-2-yl)benzene;sulfuryl dichloride?
The canonical SMILES for 1-(benzenesulfonyl)-2,4-di(propan-2-yl)benzene;sulfuryl dichloride is CC(C)c1ccc(S(=O)(=O)c2ccccc2)c(C(C)C)c1.O=S(=O)(Cl)Cl.
What is the InChIKey of 1-(benzenesulfonyl)-2,4-di(propan-2-yl)benzene;sulfuryl dichloride?
The InChIKey is VICGCPFZQVMILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2S.Cl2O2S/c1-13(2)15-10-11-18(17(12-15)14(3)4)21(19,20)16-8-6-5-7-9-16;1-5(2,3)4/h5-14H,1-4H3;.
What are the key properties of 1-(benzenesulfonyl)-2,4-di(propan-2-yl)benzene;sulfuryl dichloride?
1-(benzenesulfonyl)-2,4-di(propan-2-yl)benzene;sulfuryl dichloride has a molecular weight of 437.41 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2,4-di(propan-2-yl)benzene;sulfuryl dichloride is sourced from PubChem (CID 174560883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).