methyl 5-chlorosulfonyl-2-(oxan-4-ylmethoxy)benzoate

C14H17ClO6S — CID 135352785

IUPACmethyl 5-chlorosulfonyl-2-(oxan-4-ylmethoxy)benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Cl)ccc1OCC1CCOCC1
InChIInChI=1S/C14H17ClO6S/c1-19-14(16)12-8-11(22(15,17)18)2-3-13(12)21-9-10-4-6-20-7-5-10/h2-3,8,10H,4-7,9H2,1H3
InChIKeyLTLOMBIWRZBTHX-UHFFFAOYSA-N
MW348.80 g/mol
LogP2.21
Rot. Bonds5

About methyl 5-chlorosulfonyl-2-(oxan-4-ylmethoxy)benzoate

methyl 5-chlorosulfonyl-2-(oxan-4-ylmethoxy)benzoate (PubChem CID 135352785) has the molecular formula C14H17ClO6S and a molecular weight of 348.80 g/mol. Its IUPAC name is methyl 5-chlorosulfonyl-2-(oxan-4-ylmethoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-chlorosulfonyl-2-(oxan-4-ylmethoxy)benzoate
PubChem CID135352785
Molecular FormulaC14H17ClO6S
Molecular Weight348.80 g/mol
Exact Mass348.04
IUPAC Namemethyl 5-chlorosulfonyl-2-(oxan-4-ylmethoxy)benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Cl)ccc1OCC1CCOCC1
InChIInChI=1S/C14H17ClO6S/c1-19-14(16)12-8-11(22(15,17)18)2-3-13(12)21-9-10-4-6-20-7-5-10/h2-3,8,10H,4-7,9H2,1H3
InChIKeyLTLOMBIWRZBTHX-UHFFFAOYSA-N
XLogP2.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.80
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 6-chlorosulfonyl-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate
CID 138518286
methyl 5-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 142549241
3-isocyano-4-(oxan-4-ylmethoxy)benzenesulfonyl chloride
CID 154608820
methyl 5-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 138518307
methyl 5-[(6-iodo-4-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 155021883
methyl 5-[[(2R)-2,6-diethyl-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 155021940
methyl 5-chlorosulfonyl-2-methoxybenzoate
CID 43436733
methyl 5-[(6-ethyl-3,3-dimethyl-2,4-dihydroquinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 138518392
methyl 2-amino-5-(oxan-4-ylmethoxy)pyridine-4-carboxylate
CID 114195676
methyl 5-[(6-cyclobutyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 155021958
2-cyclopropylethyl 5-chlorosulfonyl-2-ethoxybenzoate
CID 106206893
methyl 5-[[6-(1,1-difluoroethyl)-2-ethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 138518629

Frequently Asked Questions

What is the IUPAC name of methyl 5-chlorosulfonyl-2-(oxan-4-ylmethoxy)benzoate?
The IUPAC name of methyl 5-chlorosulfonyl-2-(oxan-4-ylmethoxy)benzoate (CID 135352785) is methyl 5-chlorosulfonyl-2-(oxan-4-ylmethoxy)benzoate.
What is the SMILES notation for methyl 5-chlorosulfonyl-2-(oxan-4-ylmethoxy)benzoate?
The canonical SMILES for methyl 5-chlorosulfonyl-2-(oxan-4-ylmethoxy)benzoate is COC(=O)c1cc(S(=O)(=O)Cl)ccc1OCC1CCOCC1.
What is the InChIKey of methyl 5-chlorosulfonyl-2-(oxan-4-ylmethoxy)benzoate?
The InChIKey is LTLOMBIWRZBTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO6S/c1-19-14(16)12-8-11(22(15,17)18)2-3-13(12)21-9-10-4-6-20-7-5-10/h2-3,8,10H,4-7,9H2,1H3.
What are the key properties of methyl 5-chlorosulfonyl-2-(oxan-4-ylmethoxy)benzoate?
methyl 5-chlorosulfonyl-2-(oxan-4-ylmethoxy)benzoate has a molecular weight of 348.80 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chlorosulfonyl-2-(oxan-4-ylmethoxy)benzoate is sourced from PubChem (CID 135352785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).