6G-434S

C16H18O4S2 — CID 3524386

IUPAC4-(benzenesulfonyl)butylsulfonylbenzene
SMILESC1=CC=C(C=C1)S(=O)(=O)CCCCS(=O)(=O)C2=CC=CC=C2
InChIInChI=1S/C16H18O4S2/c17-21(18,15-9-3-1-4-10-15)13-7-8-14-22(19,20)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2
InChIKeyKMRBBAKYUGONDA-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.50
Rot. Bonds7

About 6G-434S

6G-434S (PubChem CID 3524386) has the molecular formula C16H18O4S2 and a molecular weight of 338.40 g/mol. Its IUPAC name is 4-(benzenesulfonyl)butylsulfonylbenzene.

Molecular Properties

Compound Name6G-434S
PubChem CID3524386
Molecular FormulaC16H18O4S2
Molecular Weight338.40 g/mol
Exact Mass338.06
IUPAC Name4-(benzenesulfonyl)butylsulfonylbenzene
SMILESC1=CC=C(C=C1)S(=O)(=O)CCCCS(=O)(=O)C2=CC=CC=C2
InChIInChI=1S/C16H18O4S2/c17-21(18,15-9-3-1-4-10-15)13-7-8-14-22(19,20)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2
InChIKeyKMRBBAKYUGONDA-UHFFFAOYSA-N
XLogP2.50
TPSA85.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity463

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diphenyl sulfone
CID 31386
Diphenyl sulfoxide
CID 13679
Fluoresone
CID 71814
Benzene, ((phenylmethyl)sulfonyl)-,
CID 76561
1,1'-(1,2-Ethanediylbis(sulfonyl))bis(benzene)
CID 69036
Benzene, 1,1'-(1,2-ethanediylbis(thio))bis-
CID 69317
(2-Propen-1-ylsulfonyl)benzene
CID 85330
Phenyl vinyl sulfone
CID 79664
(Ethylsulphonyl)benzene
CID 69032
Bis(phenylsulfonyl)methane
CID 76948
Benzene, 1,1'-sulfonylbis(4-fluoro-
CID 67842
trans-1,2-Bis(phenylsulfonyl)ethylene
CID 5367099

Frequently Asked Questions

What is the IUPAC name of 6G-434S?
The IUPAC name of 6G-434S (CID 3524386) is 4-(benzenesulfonyl)butylsulfonylbenzene.
What is the SMILES notation for 6G-434S?
The canonical SMILES for 6G-434S is C1=CC=C(C=C1)S(=O)(=O)CCCCS(=O)(=O)C2=CC=CC=C2.
What is the InChIKey of 6G-434S?
The InChIKey is KMRBBAKYUGONDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S2/c17-21(18,15-9-3-1-4-10-15)13-7-8-14-22(19,20)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2.
What are the key properties of 6G-434S?
6G-434S has a molecular weight of 338.40 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6G-434S is sourced from PubChem (CID 3524386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).