methyl 2-methylsulfonylquinoline-6-carboxylate;(2-methylsulfonylquinolin-6-yl)methanol;oxolane

C27H30N2O8S2 — CID 159187686

IUPACmethyl 2-methylsulfonylquinoline-6-carboxylate;(2-methylsulfonylquinolin-6-yl)methanol;oxolane
SMILESC1CCOC1.COC(=O)c1ccc2nc(S(C)(=O)=O)ccc2c1.CS(=O)(=O)c1ccc2cc(CO)ccc2n1
InChIInChI=1S/C12H11NO4S.C11H11NO3S.C4H8O/c1-17-12(14)9-3-5-10-8(7-9)4-6-11(13-10)18(2,15)16;1-16(14,15)11-5-3-9-6-8(7-13)2-4-10(9)12-11;1-2-4-5-3-1/h3-7H,1-2H3;2-6,13H,7H2,1H3;1-4H2
InChIKeyKNRSQNOLEOLENU-UHFFFAOYSA-N
MW574.68 g/mol
LogP3.35
Rot. Bonds4

About methyl 2-methylsulfonylquinoline-6-carboxylate;(2-methylsulfonylquinolin-6-yl)methanol;oxolane

methyl 2-methylsulfonylquinoline-6-carboxylate;(2-methylsulfonylquinolin-6-yl)methanol;oxolane (PubChem CID 159187686) has the molecular formula C27H30N2O8S2 and a molecular weight of 574.68 g/mol. Its IUPAC name is methyl 2-methylsulfonylquinoline-6-carboxylate;(2-methylsulfonylquinolin-6-yl)methanol;oxolane.

Molecular Properties

Compound Namemethyl 2-methylsulfonylquinoline-6-carboxylate;(2-methylsulfonylquinolin-6-yl)methanol;oxolane
PubChem CID159187686
Molecular FormulaC27H30N2O8S2
Molecular Weight574.68 g/mol
Exact Mass574.14
IUPAC Namemethyl 2-methylsulfonylquinoline-6-carboxylate;(2-methylsulfonylquinolin-6-yl)methanol;oxolane
SMILESC1CCOC1.COC(=O)c1ccc2nc(S(C)(=O)=O)ccc2c1.CS(=O)(=O)c1ccc2cc(CO)ccc2n1
InChIInChI=1S/C12H11NO4S.C11H11NO3S.C4H8O/c1-17-12(14)9-3-5-10-8(7-9)4-6-11(13-10)18(2,15)16;1-16(14,15)11-5-3-9-6-8(7-13)2-4-10(9)12-11;1-2-4-5-3-1/h3-7H,1-2H3;2-6,13H,7H2,1H3;1-4H2
InChIKeyKNRSQNOLEOLENU-UHFFFAOYSA-N
XLogP3.35
TPSA149.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.68
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

(2-methylsulfonylquinolin-6-yl)methanol
CID 118665189
methane;methyl 3-methylquinoline-6-carboxylate;(3-methylquinolin-6-yl)methanol
CID 158164435
methyl 2-tert-butylquinoline-6-carboxylate
CID 57458162
methyl 2-(7-oxa-1-azaspiro[3.5]nonan-1-yl)quinoline-6-carboxylate
CID 170940657
dimethyl 2-[[4-(morpholin-4-ylsulfonylmethyl)benzoyl]amino]benzene-1,4-dicarboxylate
CID 28580238
methyl 7-[3-(hydroxymethyl)phenyl]naphthalene-2-carboxylate
CID 10447048
2-(7-methoxycarbonylnaphthalen-2-yl)acetic acid
CID 143785818
manganese;(2-methoxyquinolin-6-yl)methanol
CID 153439798
1-O-methyl 4-O-propyl benzene-1,4-dicarboxylate;oxolane
CID 123958342
methyl 6-prop-2-enylnaphthalene-2-carboxylate
CID 163936800
methyl 2-[(1S,5R)-3-oxa-6-azabicyclo[3.1.1]heptan-6-yl]quinoline-6-carboxylate
CID 170940616
methyl 2-(oxan-4-yl)indazole-6-carboxylate
CID 137377490

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylsulfonylquinoline-6-carboxylate;(2-methylsulfonylquinolin-6-yl)methanol;oxolane?
The IUPAC name of methyl 2-methylsulfonylquinoline-6-carboxylate;(2-methylsulfonylquinolin-6-yl)methanol;oxolane (CID 159187686) is methyl 2-methylsulfonylquinoline-6-carboxylate;(2-methylsulfonylquinolin-6-yl)methanol;oxolane.
What is the SMILES notation for methyl 2-methylsulfonylquinoline-6-carboxylate;(2-methylsulfonylquinolin-6-yl)methanol;oxolane?
The canonical SMILES for methyl 2-methylsulfonylquinoline-6-carboxylate;(2-methylsulfonylquinolin-6-yl)methanol;oxolane is C1CCOC1.COC(=O)c1ccc2nc(S(C)(=O)=O)ccc2c1.CS(=O)(=O)c1ccc2cc(CO)ccc2n1.
What is the InChIKey of methyl 2-methylsulfonylquinoline-6-carboxylate;(2-methylsulfonylquinolin-6-yl)methanol;oxolane?
The InChIKey is KNRSQNOLEOLENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4S.C11H11NO3S.C4H8O/c1-17-12(14)9-3-5-10-8(7-9)4-6-11(13-10)18(2,15)16;1-16(14,15)11-5-3-9-6-8(7-13)2-4-10(9)12-11;1-2-4-5-3-1/h3-7H,1-2H3;2-6,13H,7H2,1H3;1-4H2.
What are the key properties of methyl 2-methylsulfonylquinoline-6-carboxylate;(2-methylsulfonylquinolin-6-yl)methanol;oxolane?
methyl 2-methylsulfonylquinoline-6-carboxylate;(2-methylsulfonylquinolin-6-yl)methanol;oxolane has a molecular weight of 574.68 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylsulfonylquinoline-6-carboxylate;(2-methylsulfonylquinolin-6-yl)methanol;oxolane is sourced from PubChem (CID 159187686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).