6-(3-nitrophenyl)sulfonylhexan-1-ol

C12H17NO5S — CID 178017887

IUPAC6-(3-nitrophenyl)sulfonylhexan-1-ol
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)CCCCCCO)c1
InChIInChI=1S/C12H17NO5S/c14-8-3-1-2-4-9-19(17,18)12-7-5-6-11(10-12)13(15)16/h5-7,10,14H,1-4,8-9H2
InChIKeyIPSBVXDEUHIOEP-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.92
Rot. Bonds8

About 6-(3-nitrophenyl)sulfonylhexan-1-ol

6-(3-nitrophenyl)sulfonylhexan-1-ol (PubChem CID 178017887) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 6-(3-nitrophenyl)sulfonylhexan-1-ol.

Molecular Properties

Compound Name6-(3-nitrophenyl)sulfonylhexan-1-ol
PubChem CID178017887
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name6-(3-nitrophenyl)sulfonylhexan-1-ol
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)CCCCCCO)c1
InChIInChI=1S/C12H17NO5S/c14-8-3-1-2-4-9-19(17,18)12-7-5-6-11(10-12)13(15)16/h5-7,10,14H,1-4,8-9H2
InChIKeyIPSBVXDEUHIOEP-UHFFFAOYSA-N
XLogP1.92
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-nitrophenyl)sulfonylpentan-1-ol
CID 54361734
3-nitrobenzenesulfonic acid
CID 7387
azane;3-nitrobenzenesulfonic acid
CID 158094440
N-chloro-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide
CID 88612890
silver 3-nitrobenzenesulfonate
CID 139842266
magnesium;hydride;3-nitrobenzenesulfonic acid
CID 175405525
sodium;hydride;3-nitrobenzenesulfonic acid
CID 173005538
1-nitro-3-(trifluoromethylsulfonyl)benzene
CID 5052292
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
azanylidyneazanium;3-nitrobenzenesulfonic acid;chloride
CID 22643857
1,1-bis(3-nitrophenyl)butane-1,4-diol
CID 87319607
1-[(isocyanatosulfonylamino)methylsulfonyl]-3-nitrobenzene
CID 54194515

Frequently Asked Questions

What is the IUPAC name of 6-(3-nitrophenyl)sulfonylhexan-1-ol?
The IUPAC name of 6-(3-nitrophenyl)sulfonylhexan-1-ol (CID 178017887) is 6-(3-nitrophenyl)sulfonylhexan-1-ol.
What is the SMILES notation for 6-(3-nitrophenyl)sulfonylhexan-1-ol?
The canonical SMILES for 6-(3-nitrophenyl)sulfonylhexan-1-ol is O=[N+]([O-])c1cccc(S(=O)(=O)CCCCCCO)c1.
What is the InChIKey of 6-(3-nitrophenyl)sulfonylhexan-1-ol?
The InChIKey is IPSBVXDEUHIOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c14-8-3-1-2-4-9-19(17,18)12-7-5-6-11(10-12)13(15)16/h5-7,10,14H,1-4,8-9H2.
What are the key properties of 6-(3-nitrophenyl)sulfonylhexan-1-ol?
6-(3-nitrophenyl)sulfonylhexan-1-ol has a molecular weight of 287.34 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-nitrophenyl)sulfonylhexan-1-ol is sourced from PubChem (CID 178017887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).