3-cyano-2-(hydroxymethyl)-5-nitrobenzenesulfonyl chloride

C8H5ClN2O5S — CID 131328876

IUPAC3-cyano-2-(hydroxymethyl)-5-nitrobenzenesulfonyl chloride
SMILESN#Cc1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1CO
InChIInChI=1S/C8H5ClN2O5S/c9-17(15,16)8-2-6(11(13)14)1-5(3-10)7(8)4-12/h1-2,12H,4H2
InChIKeyRNZFGFPONIHVKS-UHFFFAOYSA-N
MW276.66 g/mol
LogP0.89
Rot. Bonds3

About 3-cyano-2-(hydroxymethyl)-5-nitrobenzenesulfonyl chloride

3-cyano-2-(hydroxymethyl)-5-nitrobenzenesulfonyl chloride (PubChem CID 131328876) has the molecular formula C8H5ClN2O5S and a molecular weight of 276.66 g/mol. Its IUPAC name is 3-cyano-2-(hydroxymethyl)-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name3-cyano-2-(hydroxymethyl)-5-nitrobenzenesulfonyl chloride
PubChem CID131328876
Molecular FormulaC8H5ClN2O5S
Molecular Weight276.66 g/mol
Exact Mass275.96
IUPAC Name3-cyano-2-(hydroxymethyl)-5-nitrobenzenesulfonyl chloride
SMILESN#Cc1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1CO
InChIInChI=1S/C8H5ClN2O5S/c9-17(15,16)8-2-6(11(13)14)1-5(3-10)7(8)4-12/h1-2,12H,4H2
InChIKeyRNZFGFPONIHVKS-UHFFFAOYSA-N
XLogP0.89
TPSA121.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.66
LogP ≤ 50.89
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'}

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Related Compounds

3-cyano-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 131521565
2-(aminomethyl)-6-cyano-4-nitrobenzenesulfonyl chloride
CID 131301436
2-cyano-6-methyl-4-nitrobenzenesulfonyl chloride
CID 131531177
3-cyano-5-hydroxy-2-nitrobenzenesulfonyl chloride
CID 131319374
4-cyano-5-methyl-2-nitrobenzenesulfonyl chloride
CID 118799381
4-bromo-5-cyano-2-nitrobenzenesulfonyl chloride
CID 118811260
3-fluoro-2-hydroxy-5-nitrobenzenesulfonyl chloride
CID 82915288
2-methyl-5-nitrobenzenesulfonyl chloride
CID 8457
4-cyano-2-ethyl-5-nitrobenzenesulfonyl chloride
CID 118822210
5-(aminomethyl)-3-cyano-2-nitrobenzenesulfonyl chloride
CID 131301318
2-(hydroxymethyl)-5-iodo-3-nitrobenzonitrile
CID 131592585
2-chloro-5-cyano-4-nitrobenzenesulfonyl chloride
CID 131488602

Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-(hydroxymethyl)-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 3-cyano-2-(hydroxymethyl)-5-nitrobenzenesulfonyl chloride (CID 131328876) is 3-cyano-2-(hydroxymethyl)-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 3-cyano-2-(hydroxymethyl)-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 3-cyano-2-(hydroxymethyl)-5-nitrobenzenesulfonyl chloride is N#Cc1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1CO.
What is the InChIKey of 3-cyano-2-(hydroxymethyl)-5-nitrobenzenesulfonyl chloride?
The InChIKey is RNZFGFPONIHVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O5S/c9-17(15,16)8-2-6(11(13)14)1-5(3-10)7(8)4-12/h1-2,12H,4H2.
What are the key properties of 3-cyano-2-(hydroxymethyl)-5-nitrobenzenesulfonyl chloride?
3-cyano-2-(hydroxymethyl)-5-nitrobenzenesulfonyl chloride has a molecular weight of 276.66 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2-(hydroxymethyl)-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 131328876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).