(3-hydroxy-2-methyl-2-nitropropyl) 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate

C12H19NO6S — CID 141183010

IUPAC(3-hydroxy-2-methyl-2-nitropropyl) 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate
SMILESCC1C=CC=CC1(C)S(=O)(=O)OCC(C)(CO)[N+](=O)[O-]
InChIInChI=1S/C12H19NO6S/c1-10-6-4-5-7-12(10,3)20(17,18)19-9-11(2,8-14)13(15)16/h4-7,10,14H,8-9H2,1-3H3
InChIKeyYHVCWJOUIRIUEG-UHFFFAOYSA-N
MW305.35 g/mol
LogP0.88
Rot. Bonds6

About (3-hydroxy-2-methyl-2-nitropropyl) 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate

(3-hydroxy-2-methyl-2-nitropropyl) 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate (PubChem CID 141183010) has the molecular formula C12H19NO6S and a molecular weight of 305.35 g/mol. Its IUPAC name is (3-hydroxy-2-methyl-2-nitropropyl) 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate.

Molecular Properties

Compound Name(3-hydroxy-2-methyl-2-nitropropyl) 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate
PubChem CID141183010
Molecular FormulaC12H19NO6S
Molecular Weight305.35 g/mol
Exact Mass305.09
IUPAC Name(3-hydroxy-2-methyl-2-nitropropyl) 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate
SMILESCC1C=CC=CC1(C)S(=O)(=O)OCC(C)(CO)[N+](=O)[O-]
InChIInChI=1S/C12H19NO6S/c1-10-6-4-5-7-12(10,3)20(17,18)19-9-11(2,8-14)13(15)16/h4-7,10,14H,8-9H2,1-3H3
InChIKeyYHVCWJOUIRIUEG-UHFFFAOYSA-N
XLogP0.88
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[2-(2-hydroxyethoxy)ethoxy]ethyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate
CID 140969540
calcium;bis(1,6-dimethylcyclohexa-2,4-diene-1-sulfonate);hydrate
CID 140991949
5-(1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylsulfonylsulfonylsulfonyl-5,6-dimethylcyclohexa-1,3-diene
CID 141143563
5,6-dimethyl-5-propylsulfonylcyclohexa-1,3-diene
CID 141073371
2-methyl-2-nitropropane-1,3-diol;bis(trifluoromethanesulfonic acid)
CID 86663656
(1,6-dimethylcyclohexa-2,4-dien-1-yl) carbamate
CID 141274704
(1,6-dimethylcyclohexa-2,4-dien-1-yl)methanol
CID 66826478
3-[4-(3-hydroxy-2-methyl-2-nitropropyl)piperazin-1-yl]-2-methyl-2-nitropropan-1-ol
CID 88547856
2-methyl-3-(methylamino)-2-nitropropan-1-ol;hydrochloride
CID 86665551
2-bromo-2-nitropropan-1-ol;hydroperoxymethane
CID 174687508
1-amino-6-methoxycyclohexa-2,4-diene-1-sulfonic acid
CID 154183055
5-hydroxy-4-methyl-2-methylidene-4-nitropentanoic acid
CID 130301213

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-methyl-2-nitropropyl) 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate?
The IUPAC name of (3-hydroxy-2-methyl-2-nitropropyl) 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate (CID 141183010) is (3-hydroxy-2-methyl-2-nitropropyl) 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate.
What is the SMILES notation for (3-hydroxy-2-methyl-2-nitropropyl) 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate?
The canonical SMILES for (3-hydroxy-2-methyl-2-nitropropyl) 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate is CC1C=CC=CC1(C)S(=O)(=O)OCC(C)(CO)[N+](=O)[O-].
What is the InChIKey of (3-hydroxy-2-methyl-2-nitropropyl) 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate?
The InChIKey is YHVCWJOUIRIUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO6S/c1-10-6-4-5-7-12(10,3)20(17,18)19-9-11(2,8-14)13(15)16/h4-7,10,14H,8-9H2,1-3H3.
What are the key properties of (3-hydroxy-2-methyl-2-nitropropyl) 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate?
(3-hydroxy-2-methyl-2-nitropropyl) 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate has a molecular weight of 305.35 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-methyl-2-nitropropyl) 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate is sourced from PubChem (CID 141183010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).