ethyl (1S,2R)-2-(4-methylphenyl)sulfonylspiro[2.5]octane-1-carboxylate

C18H24O4S — CID 139039678

IUPACethyl (1S,2R)-2-(4-methylphenyl)sulfonylspiro[2.5]octane-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](S(=O)(=O)c2ccc(C)cc2)C12CCCCC2
InChIInChI=1S/C18H24O4S/c1-3-22-17(19)15-16(18(15)11-5-4-6-12-18)23(20,21)14-9-7-13(2)8-10-14/h7-10,15-16H,3-6,11-12H2,1-2H3/t15-,16-/m1/s1
InChIKeySOOHQUSPACFCQW-HZPDHXFCSA-N
MW336.45 g/mol
LogP3.28
Rot. Bonds4

About ethyl (1S,2R)-2-(4-methylphenyl)sulfonylspiro[2.5]octane-1-carboxylate

ethyl (1S,2R)-2-(4-methylphenyl)sulfonylspiro[2.5]octane-1-carboxylate (PubChem CID 139039678) has the molecular formula C18H24O4S and a molecular weight of 336.45 g/mol. Its IUPAC name is ethyl (1S,2R)-2-(4-methylphenyl)sulfonylspiro[2.5]octane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R)-2-(4-methylphenyl)sulfonylspiro[2.5]octane-1-carboxylate
PubChem CID139039678
Molecular FormulaC18H24O4S
Molecular Weight336.45 g/mol
Exact Mass336.14
IUPAC Nameethyl (1S,2R)-2-(4-methylphenyl)sulfonylspiro[2.5]octane-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](S(=O)(=O)c2ccc(C)cc2)C12CCCCC2
InChIInChI=1S/C18H24O4S/c1-3-22-17(19)15-16(18(15)11-5-4-6-12-18)23(20,21)14-9-7-13(2)8-10-14/h7-10,15-16H,3-6,11-12H2,1-2H3/t15-,16-/m1/s1
InChIKeySOOHQUSPACFCQW-HZPDHXFCSA-N
XLogP3.28
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-(4-phenylphenyl)sulfonylacetate
CID 13628775
Methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propionate
CID 19261331
trans-Dihydrorofecoxib
CID 44323766
1-[4-(Methylsulfonyl)phenyl]-cyclopropanecarboxylic acid
CID 82497150
4-(4-methylsulfonylphenyl)-3-phenyl-3H-furan-2-one
CID 69758595
sodium (4R,5S)-6-hydroxy-5-(4-methylsulfonylphenyl)-4-phenylhexanoate
CID 44323818
(3R,4S)-4-(4-Methanesulfonyl-phenyl)-3-phenyl-dihydro-furan-2-one
CID 44323830
(3R,3aS,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one
CID 44580245
5-[4-(Benzenesulfonyl)phenyl]-3-methylpentanoic acid
CID 53716947
3-[4'-(2-Ethoxycarbonyl-ethanesulfonyl)-biphenyl-4-sulfonyl]-propionic acid ethyl ester
CID 3092021
2-[4-[3-(4-Tert-butylphenyl)sulfonylpropyl]phenyl]acetic acid
CID 20134774
Ethyl 3-fluorophenyl(phenylsulfonyl)acetate
CID 12035732

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R)-2-(4-methylphenyl)sulfonylspiro[2.5]octane-1-carboxylate?
The IUPAC name of ethyl (1S,2R)-2-(4-methylphenyl)sulfonylspiro[2.5]octane-1-carboxylate (CID 139039678) is ethyl (1S,2R)-2-(4-methylphenyl)sulfonylspiro[2.5]octane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R)-2-(4-methylphenyl)sulfonylspiro[2.5]octane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R)-2-(4-methylphenyl)sulfonylspiro[2.5]octane-1-carboxylate is CCOC(=O)[C@H]1[C@@H](S(=O)(=O)c2ccc(C)cc2)C12CCCCC2.
What is the InChIKey of ethyl (1S,2R)-2-(4-methylphenyl)sulfonylspiro[2.5]octane-1-carboxylate?
The InChIKey is SOOHQUSPACFCQW-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H24O4S/c1-3-22-17(19)15-16(18(15)11-5-4-6-12-18)23(20,21)14-9-7-13(2)8-10-14/h7-10,15-16H,3-6,11-12H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of ethyl (1S,2R)-2-(4-methylphenyl)sulfonylspiro[2.5]octane-1-carboxylate?
ethyl (1S,2R)-2-(4-methylphenyl)sulfonylspiro[2.5]octane-1-carboxylate has a molecular weight of 336.45 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R)-2-(4-methylphenyl)sulfonylspiro[2.5]octane-1-carboxylate is sourced from PubChem (CID 139039678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).