6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-methoxy-1-phenylheptane-1,6-dione

C31H52O7S — CID 159421840

IUPAC6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-methoxy-1-phenylheptane-1,6-dione
SMILESC.C.C.C.COC(CCC(=O)c1ccccc1)CC(C)=O.COC(CCS(=O)(=O)c1ccccc1)CC(C)=O
InChIInChI=1S/C14H18O3.C13H18O4S.4CH4/c1-11(15)10-13(17-2)8-9-14(16)12-6-4-3-5-7-12;1-11(14)10-12(17-2)8-9-18(15,16)13-6-4-3-5-7-13;;;;/h3-7,13H,8-10H2,1-2H3;3-7,12H,8-10H2,1-2H3;4*1H4
InChIKeyLPWBATLYXWOKIA-UHFFFAOYSA-N
MW568.82 g/mol
LogP7.03
Rot. Bonds14

About 6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-methoxy-1-phenylheptane-1,6-dione

6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-methoxy-1-phenylheptane-1,6-dione (PubChem CID 159421840) has the molecular formula C31H52O7S and a molecular weight of 568.82 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-methoxy-1-phenylheptane-1,6-dione.

Molecular Properties

Compound Name6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-methoxy-1-phenylheptane-1,6-dione
PubChem CID159421840
Molecular FormulaC31H52O7S
Molecular Weight568.82 g/mol
Exact Mass568.34
IUPAC Name6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-methoxy-1-phenylheptane-1,6-dione
SMILESC.C.C.C.COC(CCC(=O)c1ccccc1)CC(C)=O.COC(CCS(=O)(=O)c1ccccc1)CC(C)=O
InChIInChI=1S/C14H18O3.C13H18O4S.4CH4/c1-11(15)10-13(17-2)8-9-14(16)12-6-4-3-5-7-12;1-11(14)10-12(17-2)8-9-18(15,16)13-6-4-3-5-7-13;;;;/h3-7,13H,8-10H2,1-2H3;3-7,12H,8-10H2,1-2H3;4*1H4
InChIKeyLPWBATLYXWOKIA-UHFFFAOYSA-N
XLogP7.03
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.82
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-methoxy-1-phenylheptane-1,6-dione?
The IUPAC name of 6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-methoxy-1-phenylheptane-1,6-dione (CID 159421840) is 6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-methoxy-1-phenylheptane-1,6-dione.
What is the SMILES notation for 6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-methoxy-1-phenylheptane-1,6-dione?
The canonical SMILES for 6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-methoxy-1-phenylheptane-1,6-dione is C.C.C.C.COC(CCC(=O)c1ccccc1)CC(C)=O.COC(CCS(=O)(=O)c1ccccc1)CC(C)=O.
What is the InChIKey of 6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-methoxy-1-phenylheptane-1,6-dione?
The InChIKey is LPWBATLYXWOKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3.C13H18O4S.4CH4/c1-11(15)10-13(17-2)8-9-14(16)12-6-4-3-5-7-12;1-11(14)10-12(17-2)8-9-18(15,16)13-6-4-3-5-7-13;;;;/h3-7,13H,8-10H2,1-2H3;3-7,12H,8-10H2,1-2H3;4*1H4.
What are the key properties of 6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-methoxy-1-phenylheptane-1,6-dione?
6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-methoxy-1-phenylheptane-1,6-dione has a molecular weight of 568.82 g/mol, XLogP of 7.03, 14 rotatable bonds, 0 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-methoxy-1-phenylheptane-1,6-dione is sourced from PubChem (CID 159421840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).