2,6-bis(benzenesulfonyl)-2,6-diphenylheptan-4-one

C31H30O5S2 — CID 174469215

IUPAC2,6-bis(benzenesulfonyl)-2,6-diphenylheptan-4-one
SMILESCC(CC(=O)CC(C)(c1ccccc1)S(=O)(=O)c1ccccc1)(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H30O5S2/c1-30(25-15-7-3-8-16-25,37(33,34)28-19-11-5-12-20-28)23-27(32)24-31(2,26-17-9-4-10-18-26)38(35,36)29-21-13-6-14-22-29/h3-22H,23-24H2,1-2H3
InChIKeyPBANQWWMRZHFRU-UHFFFAOYSA-N
MW546.71 g/mol
LogP6.11
Rot. Bonds10

About 2,6-bis(benzenesulfonyl)-2,6-diphenylheptan-4-one

2,6-bis(benzenesulfonyl)-2,6-diphenylheptan-4-one (PubChem CID 174469215) has the molecular formula C31H30O5S2 and a molecular weight of 546.71 g/mol. Its IUPAC name is 2,6-bis(benzenesulfonyl)-2,6-diphenylheptan-4-one.

Molecular Properties

Compound Name2,6-bis(benzenesulfonyl)-2,6-diphenylheptan-4-one
PubChem CID174469215
Molecular FormulaC31H30O5S2
Molecular Weight546.71 g/mol
Exact Mass546.15
IUPAC Name2,6-bis(benzenesulfonyl)-2,6-diphenylheptan-4-one
SMILESCC(CC(=O)CC(C)(c1ccccc1)S(=O)(=O)c1ccccc1)(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H30O5S2/c1-30(25-15-7-3-8-16-25,37(33,34)28-19-11-5-12-20-28)23-27(32)24-31(2,26-17-9-4-10-18-26)38(35,36)29-21-13-6-14-22-29/h3-22H,23-24H2,1-2H3
InChIKeyPBANQWWMRZHFRU-UHFFFAOYSA-N
XLogP6.11
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(benzenesulfonyl)pent-4-en-2-ylbenzene
CID 25111406
(2R)-2-(benzenesulfonyl)-2-phenylpropanoic acid
CID 134877867
benzene;tribromomethylsulfonylbenzene
CID 70302042
ethane;trifluoromethylsulfonylbenzene
CID 144556552
2,6-dihydroxy-3,5-bis(2-phenylpropan-2-yl)benzenesulfonic acid
CID 57148231
2-(benzenesulfonyl)but-3-en-2-ylbenzene
CID 134900402
2-(1-amino-2-phenylpropan-2-yl)sulfonylpropanedioic acid
CID 175173327
1-amino-2-(benzenesulfonyl)-3,3-dimethylbutan-2-ol
CID 54149035
4-[1-hydroxy-2-(4-methylphenyl)propan-2-yl]sulfonylphenol
CID 139679371
tert-butylbenzene;sulfuric acid;hydrochloride
CID 175109933
lithium;tert-butylbenzene;hydride;sulfuric acid
CID 173469295
1,4-bis(tribromomethyl)benzene;tribromomethylsulfonylbenzene
CID 174906410

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(benzenesulfonyl)-2,6-diphenylheptan-4-one?
The IUPAC name of 2,6-bis(benzenesulfonyl)-2,6-diphenylheptan-4-one (CID 174469215) is 2,6-bis(benzenesulfonyl)-2,6-diphenylheptan-4-one.
What is the SMILES notation for 2,6-bis(benzenesulfonyl)-2,6-diphenylheptan-4-one?
The canonical SMILES for 2,6-bis(benzenesulfonyl)-2,6-diphenylheptan-4-one is CC(CC(=O)CC(C)(c1ccccc1)S(=O)(=O)c1ccccc1)(c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2,6-bis(benzenesulfonyl)-2,6-diphenylheptan-4-one?
The InChIKey is PBANQWWMRZHFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O5S2/c1-30(25-15-7-3-8-16-25,37(33,34)28-19-11-5-12-20-28)23-27(32)24-31(2,26-17-9-4-10-18-26)38(35,36)29-21-13-6-14-22-29/h3-22H,23-24H2,1-2H3.
What are the key properties of 2,6-bis(benzenesulfonyl)-2,6-diphenylheptan-4-one?
2,6-bis(benzenesulfonyl)-2,6-diphenylheptan-4-one has a molecular weight of 546.71 g/mol, XLogP of 6.11, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(benzenesulfonyl)-2,6-diphenylheptan-4-one is sourced from PubChem (CID 174469215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).