methyl 2,5-bis(benzenesulfonyl)pentanoate

C18H20O6S2 — CID 57236804

IUPACmethyl 2,5-bis(benzenesulfonyl)pentanoate
SMILESCOC(=O)C(CCCS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20O6S2/c1-24-18(19)17(26(22,23)16-11-6-3-7-12-16)13-8-14-25(20,21)15-9-4-2-5-10-15/h2-7,9-12,17H,8,13-14H2,1H3
InChIKeyRCKYBLKMPZIHIK-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.26
Rot. Bonds8

About methyl 2,5-bis(benzenesulfonyl)pentanoate

methyl 2,5-bis(benzenesulfonyl)pentanoate (PubChem CID 57236804) has the molecular formula C18H20O6S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is methyl 2,5-bis(benzenesulfonyl)pentanoate.

Molecular Properties

Compound Namemethyl 2,5-bis(benzenesulfonyl)pentanoate
PubChem CID57236804
Molecular FormulaC18H20O6S2
Molecular Weight396.49 g/mol
Exact Mass396.07
IUPAC Namemethyl 2,5-bis(benzenesulfonyl)pentanoate
SMILESCOC(=O)C(CCCS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20O6S2/c1-24-18(19)17(26(22,23)16-11-6-3-7-12-16)13-8-14-25(20,21)15-9-4-2-5-10-15/h2-7,9-12,17H,8,13-14H2,1H3
InChIKeyRCKYBLKMPZIHIK-UHFFFAOYSA-N
XLogP2.26
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(benzenesulfonyl)hexan-3-ol
CID 106808103
methyl 2-[3-(benzenesulfonyl)propanoylamino]propanoate
CID 60638125
methyl (2S)-2-(4-chlorophenyl)sulfonyl-3-phenylpropanoate
CID 1363556
ethyl 2-(benzenesulfonyl)-4-phenylbutanoate
CID 102448987
(3S)-3-(benzenesulfonyl)-4-methoxybutan-2-one
CID 15939088
4-amino-N-[3-(benzenesulfonyl)propyl]-3-methoxybutanamide;hydrochloride
CID 120590590
2-(benzenesulfonyl)-10-phenyldecanoic acid
CID 23047834
methyl 7-(benzenesulfonyl)hept-2-ynoate
CID 71392401
8-(benzenesulfonyl)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxy]octan-3-one
CID 163719465
3-phenylpropyl 4-(benzenesulfonyl)-2-methoxybutanoate
CID 91234404
methyl 3-amino-3-(benzenesulfonyl)propanoate
CID 174645699
2-(benzenesulfonyl)ethyl N-phenylcarbamate
CID 14081594

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-bis(benzenesulfonyl)pentanoate?
The IUPAC name of methyl 2,5-bis(benzenesulfonyl)pentanoate (CID 57236804) is methyl 2,5-bis(benzenesulfonyl)pentanoate.
What is the SMILES notation for methyl 2,5-bis(benzenesulfonyl)pentanoate?
The canonical SMILES for methyl 2,5-bis(benzenesulfonyl)pentanoate is COC(=O)C(CCCS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2,5-bis(benzenesulfonyl)pentanoate?
The InChIKey is RCKYBLKMPZIHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O6S2/c1-24-18(19)17(26(22,23)16-11-6-3-7-12-16)13-8-14-25(20,21)15-9-4-2-5-10-15/h2-7,9-12,17H,8,13-14H2,1H3.
What are the key properties of methyl 2,5-bis(benzenesulfonyl)pentanoate?
methyl 2,5-bis(benzenesulfonyl)pentanoate has a molecular weight of 396.49 g/mol, XLogP of 2.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-bis(benzenesulfonyl)pentanoate is sourced from PubChem (CID 57236804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).