methyl 2-(benzenesulfonyl)-3-(4-methoxycyclohex-3-en-1-yl)propanoate

C17H22O5S — CID 53231401

IUPACmethyl 2-(benzenesulfonyl)-3-(4-methoxycyclohex-3-en-1-yl)propanoate
SMILESCOC(=O)C(CC1CC=C(OC)CC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H22O5S/c1-21-14-10-8-13(9-11-14)12-16(17(18)22-2)23(19,20)15-6-4-3-5-7-15/h3-7,10,13,16H,8-9,11-12H2,1-2H3
InChIKeyKYCFOCYVZVDMKR-UHFFFAOYSA-N
MW338.43 g/mol
LogP2.72
Rot. Bonds6

About methyl 2-(benzenesulfonyl)-3-(4-methoxycyclohex-3-en-1-yl)propanoate

methyl 2-(benzenesulfonyl)-3-(4-methoxycyclohex-3-en-1-yl)propanoate (PubChem CID 53231401) has the molecular formula C17H22O5S and a molecular weight of 338.43 g/mol. Its IUPAC name is methyl 2-(benzenesulfonyl)-3-(4-methoxycyclohex-3-en-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonyl)-3-(4-methoxycyclohex-3-en-1-yl)propanoate
PubChem CID53231401
Molecular FormulaC17H22O5S
Molecular Weight338.43 g/mol
Exact Mass338.12
IUPAC Namemethyl 2-(benzenesulfonyl)-3-(4-methoxycyclohex-3-en-1-yl)propanoate
SMILESCOC(=O)C(CC1CC=C(OC)CC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H22O5S/c1-21-14-10-8-13(9-11-14)12-16(17(18)22-2)23(19,20)15-6-4-3-5-7-15/h3-7,10,13,16H,8-9,11-12H2,1-2H3
InChIKeyKYCFOCYVZVDMKR-UHFFFAOYSA-N
XLogP2.72
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one
CID 44580280
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244
(3R,3aS,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one
CID 44580245
(3R,3aR,8aS)-8a-(benzenesulfonyl)-3-propyl-3a,4,7,8-tetrahydro-3H-cyclohepta[c]furan-1-one
CID 44580279
Methyl 4-oxo-3-(phenylthio)cyclohexanecarboxylate
CID 364920
Methyl 11-(phenylsulfonyl)undecanoate
CID 229572
5,5-Difluoro-5-(phenylsulfonyl)pentyl cyclohexanecarboxylate
CID 163297687
Ethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate
CID 164675596
Methyl 2-(benzenesulfonyl)hept-6-enoate
CID 10924011
methyl (E)-2-(benzenesulfonyl)-5-phenylpent-4-enoate
CID 10616427
Ethyl 3-(4-methylsulfonylphenyl)propanoate
CID 11849413

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonyl)-3-(4-methoxycyclohex-3-en-1-yl)propanoate?
The IUPAC name of methyl 2-(benzenesulfonyl)-3-(4-methoxycyclohex-3-en-1-yl)propanoate (CID 53231401) is methyl 2-(benzenesulfonyl)-3-(4-methoxycyclohex-3-en-1-yl)propanoate.
What is the SMILES notation for methyl 2-(benzenesulfonyl)-3-(4-methoxycyclohex-3-en-1-yl)propanoate?
The canonical SMILES for methyl 2-(benzenesulfonyl)-3-(4-methoxycyclohex-3-en-1-yl)propanoate is COC(=O)C(CC1CC=C(OC)CC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-(benzenesulfonyl)-3-(4-methoxycyclohex-3-en-1-yl)propanoate?
The InChIKey is KYCFOCYVZVDMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5S/c1-21-14-10-8-13(9-11-14)12-16(17(18)22-2)23(19,20)15-6-4-3-5-7-15/h3-7,10,13,16H,8-9,11-12H2,1-2H3.
What are the key properties of methyl 2-(benzenesulfonyl)-3-(4-methoxycyclohex-3-en-1-yl)propanoate?
methyl 2-(benzenesulfonyl)-3-(4-methoxycyclohex-3-en-1-yl)propanoate has a molecular weight of 338.43 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonyl)-3-(4-methoxycyclohex-3-en-1-yl)propanoate is sourced from PubChem (CID 53231401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).