4-[2-[(3R)-6-nitro-5-(2-oxoethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzenesulfonic acid

C18H17NO8S — CID 87941382

IUPAC4-[2-[(3R)-6-nitro-5-(2-oxoethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzenesulfonic acid
SMILESO=CCc1c([N+](=O)[O-])ccc2c1O[C@H](CCc1ccc(S(=O)(=O)O)cc1)CO2
InChIInChI=1S/C18H17NO8S/c20-10-9-15-16(19(21)22)7-8-17-18(15)27-13(11-26-17)4-1-12-2-5-14(6-3-12)28(23,24)25/h2-3,5-8,10,13H,1,4,9,11H2,(H,23,24,25)/t13-/m1/s1
InChIKeyGTHFVJFTKMICJR-CYBMUJFWSA-N
MW407.40 g/mol
LogP2.36
Rot. Bonds7

About 4-[2-[(3R)-6-nitro-5-(2-oxoethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzenesulfonic acid

4-[2-[(3R)-6-nitro-5-(2-oxoethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzenesulfonic acid (PubChem CID 87941382) has the molecular formula C18H17NO8S and a molecular weight of 407.40 g/mol. Its IUPAC name is 4-[2-[(3R)-6-nitro-5-(2-oxoethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[2-[(3R)-6-nitro-5-(2-oxoethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzenesulfonic acid
PubChem CID87941382
Molecular FormulaC18H17NO8S
Molecular Weight407.40 g/mol
Exact Mass407.07
IUPAC Name4-[2-[(3R)-6-nitro-5-(2-oxoethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzenesulfonic acid
SMILESO=CCc1c([N+](=O)[O-])ccc2c1O[C@H](CCc1ccc(S(=O)(=O)O)cc1)CO2
InChIInChI=1S/C18H17NO8S/c20-10-9-15-16(19(21)22)7-8-17-18(15)27-13(11-26-17)4-1-12-2-5-14(6-3-12)28(23,24)25/h2-3,5-8,10,13H,1,4,9,11H2,(H,23,24,25)/t13-/m1/s1
InChIKeyGTHFVJFTKMICJR-CYBMUJFWSA-N
XLogP2.36
TPSA133.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-(6-nitro-5-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid
CID 87940951
2-(3-ethyl-6-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)acetaldehyde
CID 21362760
4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid
CID 88633200
4-[2-(7-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl)ethyl]benzenesulfonic acid
CID 87976537
[5-(deuteriomethyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methanol
CID 59456460
[6-nitro-5-(2-nitrobut-1-enyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
CID 86586528
4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N,N-dimethylbenzamide
CID 124758347
[(3R)-5-(2-cyanoethenyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
CID 86586359
(5-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl methanesulfonate
CID 146472626
3,5-dinitro-4-(2-phenylethyl)benzenesulfonic acid
CID 175193188
4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-nitrobenzenesulfonamide
CID 7776848
4-[(2,4-dinitrophenyl)methyl]benzenesulfonic acid
CID 23207592

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3R)-6-nitro-5-(2-oxoethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzenesulfonic acid?
The IUPAC name of 4-[2-[(3R)-6-nitro-5-(2-oxoethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzenesulfonic acid (CID 87941382) is 4-[2-[(3R)-6-nitro-5-(2-oxoethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzenesulfonic acid.
What is the SMILES notation for 4-[2-[(3R)-6-nitro-5-(2-oxoethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzenesulfonic acid?
The canonical SMILES for 4-[2-[(3R)-6-nitro-5-(2-oxoethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzenesulfonic acid is O=CCc1c([N+](=O)[O-])ccc2c1O[C@H](CCc1ccc(S(=O)(=O)O)cc1)CO2.
What is the InChIKey of 4-[2-[(3R)-6-nitro-5-(2-oxoethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzenesulfonic acid?
The InChIKey is GTHFVJFTKMICJR-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H17NO8S/c20-10-9-15-16(19(21)22)7-8-17-18(15)27-13(11-26-17)4-1-12-2-5-14(6-3-12)28(23,24)25/h2-3,5-8,10,13H,1,4,9,11H2,(H,23,24,25)/t13-/m1/s1.
What are the key properties of 4-[2-[(3R)-6-nitro-5-(2-oxoethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzenesulfonic acid?
4-[2-[(3R)-6-nitro-5-(2-oxoethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzenesulfonic acid has a molecular weight of 407.40 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3R)-6-nitro-5-(2-oxoethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzenesulfonic acid is sourced from PubChem (CID 87941382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).