1-[bis(benzenesulfonyl)methylsulfonyl]-4-chlorobenzene

C19H15ClO6S3 — CID 18790965

IUPAC1-[bis(benzenesulfonyl)methylsulfonyl]-4-chlorobenzene
SMILESO=S(=O)(c1ccccc1)C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H15ClO6S3/c20-15-11-13-18(14-12-15)29(25,26)19(27(21,22)16-7-3-1-4-8-16)28(23,24)17-9-5-2-6-10-17/h1-14,19H
InChIKeyTVDWTPCVPVYOOG-UHFFFAOYSA-N
MW470.98 g/mol
LogP3.35
Rot. Bonds6

About 1-[bis(benzenesulfonyl)methylsulfonyl]-4-chlorobenzene

1-[bis(benzenesulfonyl)methylsulfonyl]-4-chlorobenzene (PubChem CID 18790965) has the molecular formula C19H15ClO6S3 and a molecular weight of 470.98 g/mol. Its IUPAC name is 1-[bis(benzenesulfonyl)methylsulfonyl]-4-chlorobenzene.

Molecular Properties

Compound Name1-[bis(benzenesulfonyl)methylsulfonyl]-4-chlorobenzene
PubChem CID18790965
Molecular FormulaC19H15ClO6S3
Molecular Weight470.98 g/mol
Exact Mass469.97
IUPAC Name1-[bis(benzenesulfonyl)methylsulfonyl]-4-chlorobenzene
SMILESO=S(=O)(c1ccccc1)C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H15ClO6S3/c20-15-11-13-18(14-12-15)29(25,26)19(27(21,22)16-7-3-1-4-8-16)28(23,24)17-9-5-2-6-10-17/h1-14,19H
InChIKeyTVDWTPCVPVYOOG-UHFFFAOYSA-N
XLogP3.35
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[benzenesulfonyl(nitro)methyl]-4-chlorobenzene
CID 122377377
1-chloro-4-(dichloromethylsulfonyl)benzene
CID 759446
2-(benzenesulfonyl)-2-(4-chlorophenyl)acetonitrile
CID 10424403
(2R)-2-(4-chlorophenyl)sulfonyl-2-phenylethanamine
CID 9161767
1-[(4-chlorophenyl)-phenylmethyl]sulfonyl-4-methylbenzene
CID 25242109
2-(benzenesulfonyl)-1-(4-chlorophenyl)propan-1-one
CID 62916858
2-(benzenesulfonyl)-1-(4-chlorophenyl)-2-iodoethanone
CID 102574143
benzene;4-chlorobenzenesulfonic acid
CID 159988924
2-(4-chlorophenyl)sulfonyl-3-methylbutanoic acid
CID 15130541
1,2-bis(benzenesulfonyl)ethane-1,2-diol
CID 158874761
1-chloro-4-[(E,3S)-1-phenylpent-1-en-3-yl]sulfonylbenzene
CID 155934408
N-(2-amino-1,2-diphenylethyl)-4-chlorobenzenesulfonamide
CID 23443554

Frequently Asked Questions

What is the IUPAC name of 1-[bis(benzenesulfonyl)methylsulfonyl]-4-chlorobenzene?
The IUPAC name of 1-[bis(benzenesulfonyl)methylsulfonyl]-4-chlorobenzene (CID 18790965) is 1-[bis(benzenesulfonyl)methylsulfonyl]-4-chlorobenzene.
What is the SMILES notation for 1-[bis(benzenesulfonyl)methylsulfonyl]-4-chlorobenzene?
The canonical SMILES for 1-[bis(benzenesulfonyl)methylsulfonyl]-4-chlorobenzene is O=S(=O)(c1ccccc1)C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[bis(benzenesulfonyl)methylsulfonyl]-4-chlorobenzene?
The InChIKey is TVDWTPCVPVYOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO6S3/c20-15-11-13-18(14-12-15)29(25,26)19(27(21,22)16-7-3-1-4-8-16)28(23,24)17-9-5-2-6-10-17/h1-14,19H.
What are the key properties of 1-[bis(benzenesulfonyl)methylsulfonyl]-4-chlorobenzene?
1-[bis(benzenesulfonyl)methylsulfonyl]-4-chlorobenzene has a molecular weight of 470.98 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(benzenesulfonyl)methylsulfonyl]-4-chlorobenzene is sourced from PubChem (CID 18790965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).