methane;4-(3-methoxy-5-oxohexyl)sulfanylbenzenesulfonic acid;4-methoxy-6-phenylsulfanylhexan-2-one

C30H52O7S3 — CID 159745367

IUPACmethane;4-(3-methoxy-5-oxohexyl)sulfanylbenzenesulfonic acid;4-methoxy-6-phenylsulfanylhexan-2-one
SMILESC.C.C.C.COC(CCSc1ccc(S(=O)(=O)O)cc1)CC(C)=O.COC(CCSc1ccccc1)CC(C)=O
InChIInChI=1S/C13H18O5S2.C13H18O2S.4CH4/c1-10(14)9-11(18-2)7-8-19-12-3-5-13(6-4-12)20(15,16)17;1-11(14)10-12(15-2)8-9-16-13-6-4-3-5-7-13;;;;/h3-6,11H,7-9H2,1-2H3,(H,15,16,17);3-7,12H,8-10H2,1-2H3;4*1H4
InChIKeyNCZAVLGKZCRYJP-UHFFFAOYSA-N
MW620.94 g/mol
LogP8.12
Rot. Bonds15

About methane;4-(3-methoxy-5-oxohexyl)sulfanylbenzenesulfonic acid;4-methoxy-6-phenylsulfanylhexan-2-one

methane;4-(3-methoxy-5-oxohexyl)sulfanylbenzenesulfonic acid;4-methoxy-6-phenylsulfanylhexan-2-one (PubChem CID 159745367) has the molecular formula C30H52O7S3 and a molecular weight of 620.94 g/mol. Its IUPAC name is methane;4-(3-methoxy-5-oxohexyl)sulfanylbenzenesulfonic acid;4-methoxy-6-phenylsulfanylhexan-2-one.

Molecular Properties

Compound Namemethane;4-(3-methoxy-5-oxohexyl)sulfanylbenzenesulfonic acid;4-methoxy-6-phenylsulfanylhexan-2-one
PubChem CID159745367
Molecular FormulaC30H52O7S3
Molecular Weight620.94 g/mol
Exact Mass620.29
IUPAC Namemethane;4-(3-methoxy-5-oxohexyl)sulfanylbenzenesulfonic acid;4-methoxy-6-phenylsulfanylhexan-2-one
SMILESC.C.C.C.COC(CCSc1ccc(S(=O)(=O)O)cc1)CC(C)=O.COC(CCSc1ccccc1)CC(C)=O
InChIInChI=1S/C13H18O5S2.C13H18O2S.4CH4/c1-10(14)9-11(18-2)7-8-19-12-3-5-13(6-4-12)20(15,16)17;1-11(14)10-12(15-2)8-9-16-13-6-4-3-5-7-13;;;;/h3-6,11H,7-9H2,1-2H3,(H,15,16,17);3-7,12H,8-10H2,1-2H3;4*1H4
InChIKeyNCZAVLGKZCRYJP-UHFFFAOYSA-N
XLogP8.12
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.94
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze methane;4-(3-methoxy-5-oxohexyl)sulfanylbenzenesulfonic acid;4-methoxy-6-phenylsulfanylhexan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(3-Fluorophenyl)sulfonyl-4-methoxyhexan-2-one
CID 23531606
6-(4-Fluorophenyl)sulfonyl-4-methoxyhexan-2-one
CID 23531609
6-(Benzenesulfonyl)-4-methoxyhexan-2-one
CID 20600543
5-(Benzenesulfonyl)-4-methoxypentan-2-one
CID 23531603
6-(Benzenesulfinyl)-4-methoxyhexan-2-one
CID 23531610
4-(3-Methoxy-5-oxohexyl)sulfanylbenzenesulfonic acid
CID 23572355
Propan-2-yl 2,5-bis(benzenesulfonyl)pentanoate
CID 57294602
3-Methyl-1-[4-[4-(oxiran-2-ylmethylsulfanyl)phenyl]sulfonylphenyl]sulfanylbut-3-en-2-one
CID 57751292
[1-(Benzenesulfonyl)-5-oxohexan-3-yl] 5-(benzenesulfinyl)-3-methoxypentanoate
CID 58602187
4-(3-Methoxypentylsulfanyl)benzenesulfonic acid
CID 59768330
6-(4-Fluorophenyl)sulfonyl-4-methoxyhexan-2-one;methane
CID 157896828
5-(Benzenesulfinyl)-4-methoxypentan-2-one;5-(benzenesulfonyl)-4-methoxypentan-2-one;methane;4-methoxy-5-phenylsulfanylpentan-2-one
CID 157993352

Frequently Asked Questions

What is the IUPAC name of methane;4-(3-methoxy-5-oxohexyl)sulfanylbenzenesulfonic acid;4-methoxy-6-phenylsulfanylhexan-2-one?
The IUPAC name of methane;4-(3-methoxy-5-oxohexyl)sulfanylbenzenesulfonic acid;4-methoxy-6-phenylsulfanylhexan-2-one (CID 159745367) is methane;4-(3-methoxy-5-oxohexyl)sulfanylbenzenesulfonic acid;4-methoxy-6-phenylsulfanylhexan-2-one.
What is the SMILES notation for methane;4-(3-methoxy-5-oxohexyl)sulfanylbenzenesulfonic acid;4-methoxy-6-phenylsulfanylhexan-2-one?
The canonical SMILES for methane;4-(3-methoxy-5-oxohexyl)sulfanylbenzenesulfonic acid;4-methoxy-6-phenylsulfanylhexan-2-one is C.C.C.C.COC(CCSc1ccc(S(=O)(=O)O)cc1)CC(C)=O.COC(CCSc1ccccc1)CC(C)=O.
What is the InChIKey of methane;4-(3-methoxy-5-oxohexyl)sulfanylbenzenesulfonic acid;4-methoxy-6-phenylsulfanylhexan-2-one?
The InChIKey is NCZAVLGKZCRYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S2.C13H18O2S.4CH4/c1-10(14)9-11(18-2)7-8-19-12-3-5-13(6-4-12)20(15,16)17;1-11(14)10-12(15-2)8-9-16-13-6-4-3-5-7-13;;;;/h3-6,11H,7-9H2,1-2H3,(H,15,16,17);3-7,12H,8-10H2,1-2H3;4*1H4.
What are the key properties of methane;4-(3-methoxy-5-oxohexyl)sulfanylbenzenesulfonic acid;4-methoxy-6-phenylsulfanylhexan-2-one?
methane;4-(3-methoxy-5-oxohexyl)sulfanylbenzenesulfonic acid;4-methoxy-6-phenylsulfanylhexan-2-one has a molecular weight of 620.94 g/mol, XLogP of 8.12, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-(3-methoxy-5-oxohexyl)sulfanylbenzenesulfonic acid;4-methoxy-6-phenylsulfanylhexan-2-one is sourced from PubChem (CID 159745367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).