methyl 2-hydroxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzoate

C13H16O6S — CID 161200499

IUPACmethyl 2-hydroxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)C[C@H]2CCOC2)ccc1O
InChIInChI=1S/C13H16O6S/c1-18-13(15)11-6-10(2-3-12(11)14)20(16,17)8-9-4-5-19-7-9/h2-3,6,9,14H,4-5,7-8H2,1H3/t9-/m0/s1
InChIKeyGLGWUZITYHCCKI-VIFPVBQESA-N
MW300.33 g/mol
LogP0.99
Rot. Bonds4

About methyl 2-hydroxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzoate

methyl 2-hydroxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzoate (PubChem CID 161200499) has the molecular formula C13H16O6S and a molecular weight of 300.33 g/mol. Its IUPAC name is methyl 2-hydroxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzoate
PubChem CID161200499
Molecular FormulaC13H16O6S
Molecular Weight300.33 g/mol
Exact Mass300.07
IUPAC Namemethyl 2-hydroxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)C[C@H]2CCOC2)ccc1O
InChIInChI=1S/C13H16O6S/c1-18-13(15)11-6-10(2-3-12(11)14)20(16,17)8-9-4-5-19-7-9/h2-3,6,9,14H,4-5,7-8H2,1H3/t9-/m0/s1
InChIKeyGLGWUZITYHCCKI-VIFPVBQESA-N
XLogP0.99
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-N-(4-methylphenyl)-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane
CID 158668141
N-(2,5-difluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide
CID 159692994
2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]-N-(2,4,5-trifluorophenyl)benzamide
CID 161284309
N-(3,5-difluoro-2-pyridinyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide
CID 161411406
N-(5-chloro-2,4-difluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane
CID 159296553
N-(2-chloro-5-fluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane
CID 161079609
1-(cyclopropylmethyl)-3-[4-[[(3S)-oxolan-3-yl]methylsulfonyl]phenyl]urea
CID 95626213
N-[2-(difluoromethoxy)phenyl]-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane
CID 159389116
N-(3-cyanophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane
CID 159506018
methyl 2-hydroxy-5-methoxysulfonylbenzoate
CID 131860467
methyl 5-chlorosulfonyl-2-(oxan-4-ylmethoxy)benzoate
CID 135352785
1-[(2S)-butan-2-yl]-3-[4-[[(3R)-oxolan-3-yl]methylsulfonyl]phenyl]urea
CID 95626215

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzoate?
The IUPAC name of methyl 2-hydroxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzoate (CID 161200499) is methyl 2-hydroxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzoate.
What is the SMILES notation for methyl 2-hydroxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzoate?
The canonical SMILES for methyl 2-hydroxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzoate is COC(=O)c1cc(S(=O)(=O)C[C@H]2CCOC2)ccc1O.
What is the InChIKey of methyl 2-hydroxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzoate?
The InChIKey is GLGWUZITYHCCKI-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16O6S/c1-18-13(15)11-6-10(2-3-12(11)14)20(16,17)8-9-4-5-19-7-9/h2-3,6,9,14H,4-5,7-8H2,1H3/t9-/m0/s1.
What are the key properties of methyl 2-hydroxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzoate?
methyl 2-hydroxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzoate has a molecular weight of 300.33 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzoate is sourced from PubChem (CID 161200499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).