ethyl 6-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-2-methylhexanoate

C22H28O6S2 — CID 101223009

IUPACethyl 6-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-2-methylhexanoate
SMILESCCOC(=O)C(C)CCC(CS(=O)(=O)c1ccccc1)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H28O6S2/c1-3-28-22(23)18(2)14-15-19(16-29(24,25)20-10-6-4-7-11-20)17-30(26,27)21-12-8-5-9-13-21/h4-13,18-19H,3,14-17H2,1-2H3
InChIKeyODDZSLDHPBEUJT-UHFFFAOYSA-N
MW452.59 g/mol
LogP3.53
Rot. Bonds11

About ethyl 6-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-2-methylhexanoate

ethyl 6-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-2-methylhexanoate (PubChem CID 101223009) has the molecular formula C22H28O6S2 and a molecular weight of 452.59 g/mol. Its IUPAC name is ethyl 6-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-2-methylhexanoate.

Molecular Properties

Compound Nameethyl 6-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-2-methylhexanoate
PubChem CID101223009
Molecular FormulaC22H28O6S2
Molecular Weight452.59 g/mol
Exact Mass452.13
IUPAC Nameethyl 6-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-2-methylhexanoate
SMILESCCOC(=O)C(C)CCC(CS(=O)(=O)c1ccccc1)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H28O6S2/c1-3-28-22(23)18(2)14-15-19(16-29(24,25)20-10-6-4-7-11-20)17-30(26,27)21-12-8-5-9-13-21/h4-13,18-19H,3,14-17H2,1-2H3
InChIKeyODDZSLDHPBEUJT-UHFFFAOYSA-N
XLogP3.53
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2S)-4-(benzenesulfonyl)-2-nitrobutanoate
CID 125473025
[(2R)-2-propan-2-ylpentyl]sulfonylbenzene
CID 139881589
1-(benzenesulfonyl)propan-2-amine
CID 62917209
(2S)-1-(benzenesulfonyl)propan-2-ol
CID 11127286
ethyl 4-amino-2-methylbutanoate;1-methyl-4-phenylbenzene
CID 145264208
2,2-diethoxyethylsulfonylbenzene
CID 11436831
ethyl 3-methoxy-2-methylpropanoate;toluene
CID 175465833
4-(benzenesulfonyl)-3-methylbutan-1-ol
CID 13358237
4-(benzenesulfonyl)-3-methylbutan-1-amine
CID 115036309
2-(benzenesulfonyl)ethyl 2-pentyloctanoate
CID 166789192
ethyl 2-amino-3-(benzenesulfonamido)-3-oxopropanoate
CID 103308934
3-(benzenesulfonyl)-2-methylpropan-1-ol
CID 13480680

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-2-methylhexanoate?
The IUPAC name of ethyl 6-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-2-methylhexanoate (CID 101223009) is ethyl 6-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-2-methylhexanoate.
What is the SMILES notation for ethyl 6-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-2-methylhexanoate?
The canonical SMILES for ethyl 6-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-2-methylhexanoate is CCOC(=O)C(C)CCC(CS(=O)(=O)c1ccccc1)CS(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 6-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-2-methylhexanoate?
The InChIKey is ODDZSLDHPBEUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O6S2/c1-3-28-22(23)18(2)14-15-19(16-29(24,25)20-10-6-4-7-11-20)17-30(26,27)21-12-8-5-9-13-21/h4-13,18-19H,3,14-17H2,1-2H3.
What are the key properties of ethyl 6-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-2-methylhexanoate?
ethyl 6-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-2-methylhexanoate has a molecular weight of 452.59 g/mol, XLogP of 3.53, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-2-methylhexanoate is sourced from PubChem (CID 101223009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).