6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-(3-methoxy-5-oxohexyl)benzoic acid

C31H52O8S — CID 158816498

IUPAC6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-(3-methoxy-5-oxohexyl)benzoic acid
SMILESC.C.C.C.COC(CCS(=O)(=O)c1ccccc1)CC(C)=O.COC(CCc1ccc(C(=O)O)cc1)CC(C)=O
InChIInChI=1S/C14H18O4.C13H18O4S.4CH4/c1-10(15)9-13(18-2)8-5-11-3-6-12(7-4-11)14(16)17;1-11(14)10-12(17-2)8-9-18(15,16)13-6-4-3-5-7-13;;;;/h3-4,6-7,13H,5,8-9H2,1-2H3,(H,16,17);3-7,12H,8-10H2,1-2H3;4*1H4
InChIKeyIVILHAUGBGVXQZ-UHFFFAOYSA-N
MW584.82 g/mol
LogP6.70
Rot. Bonds14

About 6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-(3-methoxy-5-oxohexyl)benzoic acid

6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-(3-methoxy-5-oxohexyl)benzoic acid (PubChem CID 158816498) has the molecular formula C31H52O8S and a molecular weight of 584.82 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-(3-methoxy-5-oxohexyl)benzoic acid.

Molecular Properties

Compound Name6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-(3-methoxy-5-oxohexyl)benzoic acid
PubChem CID158816498
Molecular FormulaC31H52O8S
Molecular Weight584.82 g/mol
Exact Mass584.34
IUPAC Name6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-(3-methoxy-5-oxohexyl)benzoic acid
SMILESC.C.C.C.COC(CCS(=O)(=O)c1ccccc1)CC(C)=O.COC(CCc1ccc(C(=O)O)cc1)CC(C)=O
InChIInChI=1S/C14H18O4.C13H18O4S.4CH4/c1-10(15)9-13(18-2)8-5-11-3-6-12(7-4-11)14(16)17;1-11(14)10-12(17-2)8-9-18(15,16)13-6-4-3-5-7-13;;;;/h3-4,6-7,13H,5,8-9H2,1-2H3,(H,16,17);3-7,12H,8-10H2,1-2H3;4*1H4
InChIKeyIVILHAUGBGVXQZ-UHFFFAOYSA-N
XLogP6.70
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.82
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3,3-dimethoxypropyl)benzoic acid
CID 21477511
methane;4-(3-methoxy-5-oxohexyl)sulfanylbenzenesulfonic acid;4-methoxy-6-phenylsulfanylhexan-2-one
CID 159745367
4-(3-methoxybutyl)benzoic acid
CID 117111500
3-phenylpropyl 4-(benzenesulfonyl)-2-methoxybutanoate
CID 91234404
(5-oxo-1-phenylmethoxyhexan-3-yl) 3-methoxy-5-phenylpentanoate
CID 58602309
methane;4-methoxy-6-phenylhexan-2-one;methyl 2-[(2-acetyl-3-methoxy-5-phenylpentanoyl)amino]benzenesulfonate;molecular hydrogen
CID 160669791
4-[2-(benzenesulfonyl)ethoxy]benzoic acid
CID 43532538
6-(benzenesulfinyl)-4-methoxyhexan-2-one
CID 23531610
5-methoxy-1-phenyloctane-1,7-dione
CID 20762304
3-oxo-2-[2-[4-(2-phenylmethoxyethylsulfonyl)phenyl]ethyl]butanoic acid
CID 54421848
2-[(2-acetyl-3-methoxy-5-phenylpentanoyl)amino]-5-methoxybenzenesulfonic acid;methane;4-methoxy-6-phenylhexan-2-one;hydrofluoride
CID 160771367
1-(4-fluorophenyl)-4-methoxyheptane-1,6-dione;methane
CID 160891216

Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-(3-methoxy-5-oxohexyl)benzoic acid?
The IUPAC name of 6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-(3-methoxy-5-oxohexyl)benzoic acid (CID 158816498) is 6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-(3-methoxy-5-oxohexyl)benzoic acid.
What is the SMILES notation for 6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-(3-methoxy-5-oxohexyl)benzoic acid?
The canonical SMILES for 6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-(3-methoxy-5-oxohexyl)benzoic acid is C.C.C.C.COC(CCS(=O)(=O)c1ccccc1)CC(C)=O.COC(CCc1ccc(C(=O)O)cc1)CC(C)=O.
What is the InChIKey of 6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-(3-methoxy-5-oxohexyl)benzoic acid?
The InChIKey is IVILHAUGBGVXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4.C13H18O4S.4CH4/c1-10(15)9-13(18-2)8-5-11-3-6-12(7-4-11)14(16)17;1-11(14)10-12(17-2)8-9-18(15,16)13-6-4-3-5-7-13;;;;/h3-4,6-7,13H,5,8-9H2,1-2H3,(H,16,17);3-7,12H,8-10H2,1-2H3;4*1H4.
What are the key properties of 6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-(3-methoxy-5-oxohexyl)benzoic acid?
6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-(3-methoxy-5-oxohexyl)benzoic acid has a molecular weight of 584.82 g/mol, XLogP of 6.70, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-(3-methoxy-5-oxohexyl)benzoic acid is sourced from PubChem (CID 158816498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).