(5-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 5-hydroxy-2-methylbenzenesulfonate

C16H15NO8S — CID 88741535

IUPAC(5-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 5-hydroxy-2-methylbenzenesulfonate
SMILESCc1ccc(O)cc1S(=O)(=O)OCC1COc2cccc([N+](=O)[O-])c2O1
InChIInChI=1S/C16H15NO8S/c1-10-5-6-11(18)7-15(10)26(21,22)24-9-12-8-23-14-4-2-3-13(17(19)20)16(14)25-12/h2-7,12,18H,8-9H2,1H3
InChIKeyCWTDTFRGPTWKOF-UHFFFAOYSA-N
MW381.36 g/mol
LogP2.15
Rot. Bonds5

About (5-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 5-hydroxy-2-methylbenzenesulfonate

(5-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 5-hydroxy-2-methylbenzenesulfonate (PubChem CID 88741535) has the molecular formula C16H15NO8S and a molecular weight of 381.36 g/mol. Its IUPAC name is (5-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 5-hydroxy-2-methylbenzenesulfonate.

Molecular Properties

Compound Name(5-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 5-hydroxy-2-methylbenzenesulfonate
PubChem CID88741535
Molecular FormulaC16H15NO8S
Molecular Weight381.36 g/mol
Exact Mass381.05
IUPAC Name(5-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 5-hydroxy-2-methylbenzenesulfonate
SMILESCc1ccc(O)cc1S(=O)(=O)OCC1COc2cccc([N+](=O)[O-])c2O1
InChIInChI=1S/C16H15NO8S/c1-10-5-6-11(18)7-15(10)26(21,22)24-9-12-8-23-14-4-2-3-13(17(19)20)16(14)25-12/h2-7,12,18H,8-9H2,1H3
InChIKeyCWTDTFRGPTWKOF-UHFFFAOYSA-N
XLogP2.15
TPSA125.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(5-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl methanesulfonate
CID 146472626
[6-nitro-5-(2-nitrobut-1-enyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
CID 86586528
[(3R)-5-(2-cyanoethenyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
CID 86586359
(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 2-methylbenzenesulfonate
CID 143885464
[(3R)-5-(2,6-dichlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
CID 87756379
[(3R)-5,6-diamino-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
CID 11302542
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-nitroanilino)propanamide
CID 51537803
4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-nitrobenzenesulfonamide
CID 7776848
(5-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl carbamate
CID 23849844
[(6S)-6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-yl]methyl 4-methylbenzenesulfonate
CID 2729114
[(2R)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl 4-methylbenzenesulfonate
CID 12042423
[(2R)-oxiran-2-yl]methyl 2-methyl-4-nitrobenzenesulfonate
CID 174444574

Frequently Asked Questions

What is the IUPAC name of (5-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 5-hydroxy-2-methylbenzenesulfonate?
The IUPAC name of (5-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 5-hydroxy-2-methylbenzenesulfonate (CID 88741535) is (5-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 5-hydroxy-2-methylbenzenesulfonate.
What is the SMILES notation for (5-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 5-hydroxy-2-methylbenzenesulfonate?
The canonical SMILES for (5-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 5-hydroxy-2-methylbenzenesulfonate is Cc1ccc(O)cc1S(=O)(=O)OCC1COc2cccc([N+](=O)[O-])c2O1.
What is the InChIKey of (5-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 5-hydroxy-2-methylbenzenesulfonate?
The InChIKey is CWTDTFRGPTWKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO8S/c1-10-5-6-11(18)7-15(10)26(21,22)24-9-12-8-23-14-4-2-3-13(17(19)20)16(14)25-12/h2-7,12,18H,8-9H2,1H3.
What are the key properties of (5-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 5-hydroxy-2-methylbenzenesulfonate?
(5-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 5-hydroxy-2-methylbenzenesulfonate has a molecular weight of 381.36 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 5-hydroxy-2-methylbenzenesulfonate is sourced from PubChem (CID 88741535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).