cyclohex-3-en-1-ylmethanol;2-nitrobenzenesulfonic acid

C13H17NO6S — CID 175353725

IUPACcyclohex-3-en-1-ylmethanol;2-nitrobenzenesulfonic acid
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)O.OCC1CC=CCC1
InChIInChI=1S/C7H12O.C6H5NO5S/c8-6-7-4-2-1-3-5-7;8-7(9)5-3-1-2-4-6(5)13(10,11)12/h1-2,7-8H,3-6H2;1-4H,(H,10,11,12)
InChIKeyGIRDMYLGIRPVIV-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.18
Rot. Bonds3

About cyclohex-3-en-1-ylmethanol;2-nitrobenzenesulfonic acid

cyclohex-3-en-1-ylmethanol;2-nitrobenzenesulfonic acid (PubChem CID 175353725) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is cyclohex-3-en-1-ylmethanol;2-nitrobenzenesulfonic acid.

Molecular Properties

Compound Namecyclohex-3-en-1-ylmethanol;2-nitrobenzenesulfonic acid
PubChem CID175353725
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Namecyclohex-3-en-1-ylmethanol;2-nitrobenzenesulfonic acid
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)O.OCC1CC=CCC1
InChIInChI=1S/C7H12O.C6H5NO5S/c8-6-7-4-2-1-3-5-7;8-7(9)5-3-1-2-4-6(5)13(10,11)12/h1-2,7-8H,3-6H2;1-4H,(H,10,11,12)
InChIKeyGIRDMYLGIRPVIV-UHFFFAOYSA-N
XLogP2.18
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 1342116
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium
CID 7334594
2-nitrobenzenesulfonic acid;2,4,6-trimethylbenzenesulfonic acid
CID 158942714
1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
CID 54533031
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
N-[(3-hydroxycyclopentyl)methyl]-2-nitrobenzenesulfonamide
CID 103270198
[(3R)-1-(2-nitrophenyl)piperidin-3-yl]methanol
CID 33291102
1-cyclopentyl-2-(2-nitrophenyl)sulfonylethanamine
CID 104754042
iron(2+);bis(2-nitrobenzenesulfonate)
CID 141179187
1-cyclohex-3-en-1-yl-N-[(2,4-dinitrophenyl)methyl]methanamine
CID 66221997
[(1R)-3-nitrocyclohex-3-en-1-yl]methanol
CID 175866155
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828

Frequently Asked Questions

What is the IUPAC name of cyclohex-3-en-1-ylmethanol;2-nitrobenzenesulfonic acid?
The IUPAC name of cyclohex-3-en-1-ylmethanol;2-nitrobenzenesulfonic acid (CID 175353725) is cyclohex-3-en-1-ylmethanol;2-nitrobenzenesulfonic acid.
What is the SMILES notation for cyclohex-3-en-1-ylmethanol;2-nitrobenzenesulfonic acid?
The canonical SMILES for cyclohex-3-en-1-ylmethanol;2-nitrobenzenesulfonic acid is O=[N+]([O-])c1ccccc1S(=O)(=O)O.OCC1CC=CCC1.
What is the InChIKey of cyclohex-3-en-1-ylmethanol;2-nitrobenzenesulfonic acid?
The InChIKey is GIRDMYLGIRPVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O.C6H5NO5S/c8-6-7-4-2-1-3-5-7;8-7(9)5-3-1-2-4-6(5)13(10,11)12/h1-2,7-8H,3-6H2;1-4H,(H,10,11,12).
What are the key properties of cyclohex-3-en-1-ylmethanol;2-nitrobenzenesulfonic acid?
cyclohex-3-en-1-ylmethanol;2-nitrobenzenesulfonic acid has a molecular weight of 315.35 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-3-en-1-ylmethanol;2-nitrobenzenesulfonic acid is sourced from PubChem (CID 175353725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).