4-cyano-5-iodo-2-methoxybenzenesulfonyl chloride

C8H5ClINO3S — CID 118828012

IUPAC4-cyano-5-iodo-2-methoxybenzenesulfonyl chloride
SMILESCOc1cc(C#N)c(I)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H5ClINO3S/c1-14-7-2-5(4-11)6(10)3-8(7)15(9,12)13/h2-3H,1H3
InChIKeyHKJHDPSOJNEPCF-UHFFFAOYSA-N
MW357.56 g/mol
LogP2.10
Rot. Bonds2

About 4-cyano-5-iodo-2-methoxybenzenesulfonyl chloride

4-cyano-5-iodo-2-methoxybenzenesulfonyl chloride (PubChem CID 118828012) has the molecular formula C8H5ClINO3S and a molecular weight of 357.56 g/mol. Its IUPAC name is 4-cyano-5-iodo-2-methoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name4-cyano-5-iodo-2-methoxybenzenesulfonyl chloride
PubChem CID118828012
Molecular FormulaC8H5ClINO3S
Molecular Weight357.56 g/mol
Exact Mass356.87
IUPAC Name4-cyano-5-iodo-2-methoxybenzenesulfonyl chloride
SMILESCOc1cc(C#N)c(I)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H5ClINO3S/c1-14-7-2-5(4-11)6(10)3-8(7)15(9,12)13/h2-3H,1H3
InChIKeyHKJHDPSOJNEPCF-UHFFFAOYSA-N
XLogP2.10
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.56
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-cyano-2-methoxy-5-nitrobenzenesulfonyl chloride
CID 131393794
4-bromo-5-cyano-2-methoxybenzenesulfonyl chloride
CID 118845593
4-cyano-5-methoxy-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 118839290
5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfonyl chloride
CID 158801953
4-cyano-5-iodo-2-(trifluoromethyl)benzenesulfonyl chloride
CID 118844890
methyl 4-cyano-5-iodo-2-methoxybenzoate
CID 131602353
4-(2-chloroacetyl)-2-iodo-5-methoxybenzonitrile
CID 171025443
5-(4-cyanophenyl)-2-methoxybenzenesulfonyl chloride
CID 54293820
4-cyano-2-methoxy-5-methylbenzenesulfonamide
CID 171026986
2,4-dimethoxy-5-propan-2-ylsulfonylbenzenesulfonyl chloride
CID 13179810
4-cyano-2-(difluoromethoxy)-5-fluorobenzenesulfonyl chloride
CID 131498740
4-cyano-2-methoxy-3-methylbenzenesulfonyl chloride
CID 118850184

Frequently Asked Questions

What is the IUPAC name of 4-cyano-5-iodo-2-methoxybenzenesulfonyl chloride?
The IUPAC name of 4-cyano-5-iodo-2-methoxybenzenesulfonyl chloride (CID 118828012) is 4-cyano-5-iodo-2-methoxybenzenesulfonyl chloride.
What is the SMILES notation for 4-cyano-5-iodo-2-methoxybenzenesulfonyl chloride?
The canonical SMILES for 4-cyano-5-iodo-2-methoxybenzenesulfonyl chloride is COc1cc(C#N)c(I)cc1S(=O)(=O)Cl.
What is the InChIKey of 4-cyano-5-iodo-2-methoxybenzenesulfonyl chloride?
The InChIKey is HKJHDPSOJNEPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClINO3S/c1-14-7-2-5(4-11)6(10)3-8(7)15(9,12)13/h2-3H,1H3.
What are the key properties of 4-cyano-5-iodo-2-methoxybenzenesulfonyl chloride?
4-cyano-5-iodo-2-methoxybenzenesulfonyl chloride has a molecular weight of 357.56 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-5-iodo-2-methoxybenzenesulfonyl chloride is sourced from PubChem (CID 118828012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).