2-[4-[bis(2-butanoyloxyethyl)amino]benzoyl]oxy-1,1-difluoroethanesulfonate

C21H28F2NO9S- — CID 155610362

IUPAC2-[4-[bis(2-butanoyloxyethyl)amino]benzoyl]oxy-1,1-difluoroethanesulfonate
SMILESCCCC(=O)OCCN(CCOC(=O)CCC)c1ccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc1
InChIInChI=1S/C21H29F2NO9S/c1-3-5-18(25)31-13-11-24(12-14-32-19(26)6-4-2)17-9-7-16(8-10-17)20(27)33-15-21(22,23)34(28,29)30/h7-10H,3-6,11-15H2,1-2H3,(H,28,29,30)/p-1
InChIKeyFDIAWCYTIRATDN-UHFFFAOYSA-M
MW508.52 g/mol
LogP2.47
Rot. Bonds15

About 2-[4-[bis(2-butanoyloxyethyl)amino]benzoyl]oxy-1,1-difluoroethanesulfonate

2-[4-[bis(2-butanoyloxyethyl)amino]benzoyl]oxy-1,1-difluoroethanesulfonate (PubChem CID 155610362) has the molecular formula C21H28F2NO9S- and a molecular weight of 508.52 g/mol. Its IUPAC name is 2-[4-[bis(2-butanoyloxyethyl)amino]benzoyl]oxy-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name2-[4-[bis(2-butanoyloxyethyl)amino]benzoyl]oxy-1,1-difluoroethanesulfonate
PubChem CID155610362
Molecular FormulaC21H28F2NO9S-
Molecular Weight508.52 g/mol
Exact Mass508.15
IUPAC Name2-[4-[bis(2-butanoyloxyethyl)amino]benzoyl]oxy-1,1-difluoroethanesulfonate
SMILESCCCC(=O)OCCN(CCOC(=O)CCC)c1ccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc1
InChIInChI=1S/C21H29F2NO9S/c1-3-5-18(25)31-13-11-24(12-14-32-19(26)6-4-2)17-9-7-16(8-10-17)20(27)33-15-21(22,23)34(28,29)30/h7-10H,3-6,11-15H2,1-2H3,(H,28,29,30)/p-1
InChIKeyFDIAWCYTIRATDN-UHFFFAOYSA-M
XLogP2.47
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.52
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1-difluoro-2-(1H-pyrrole-3-carbonyloxy)ethanesulfonate
CID 155610354
1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate
CID 59283781
2-[4-(dibutylamino)benzoyl]oxyethanesulfonic acid
CID 129061799
disodium;N,N-diethylethanamine;1,1-difluoro-2-hydroxyethanesulfonate;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonate;4-phenylbenzoyl chloride
CID 159485437
2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxy]ethyl 4-(dimethylamino)benzoate
CID 58027721
propan-2-yl 4-(dipropylamino)benzoate
CID 139770172
3-(N-butyl-4-ethoxycarbonylanilino)propanoic acid
CID 82317929
2-(4-chlorobenzoyl)oxy-1,1-difluoroethanesulfonic acid
CID 129070682
1,1-difluoro-2-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyethanesulfonate
CID 170527081
[4-[bis[4-(dibutylamino)phenyl]azaniumyl]phenyl]-bis[4-(dibutylamino)phenyl]azanium;bis(trifluoromethanesulfonate)
CID 19975040
1-O-hexyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91736771
1-O-tridecyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91738574

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(2-butanoyloxyethyl)amino]benzoyl]oxy-1,1-difluoroethanesulfonate?
The IUPAC name of 2-[4-[bis(2-butanoyloxyethyl)amino]benzoyl]oxy-1,1-difluoroethanesulfonate (CID 155610362) is 2-[4-[bis(2-butanoyloxyethyl)amino]benzoyl]oxy-1,1-difluoroethanesulfonate.
What is the SMILES notation for 2-[4-[bis(2-butanoyloxyethyl)amino]benzoyl]oxy-1,1-difluoroethanesulfonate?
The canonical SMILES for 2-[4-[bis(2-butanoyloxyethyl)amino]benzoyl]oxy-1,1-difluoroethanesulfonate is CCCC(=O)OCCN(CCOC(=O)CCC)c1ccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-[4-[bis(2-butanoyloxyethyl)amino]benzoyl]oxy-1,1-difluoroethanesulfonate?
The InChIKey is FDIAWCYTIRATDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H29F2NO9S/c1-3-5-18(25)31-13-11-24(12-14-32-19(26)6-4-2)17-9-7-16(8-10-17)20(27)33-15-21(22,23)34(28,29)30/h7-10H,3-6,11-15H2,1-2H3,(H,28,29,30)/p-1.
What are the key properties of 2-[4-[bis(2-butanoyloxyethyl)amino]benzoyl]oxy-1,1-difluoroethanesulfonate?
2-[4-[bis(2-butanoyloxyethyl)amino]benzoyl]oxy-1,1-difluoroethanesulfonate has a molecular weight of 508.52 g/mol, XLogP of 2.47, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(2-butanoyloxyethyl)amino]benzoyl]oxy-1,1-difluoroethanesulfonate is sourced from PubChem (CID 155610362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).