2-iodo-1-phenoxycyclohexane-1-sulfonamide

C12H16INO3S — CID 139267010

IUPAC2-iodo-1-phenoxycyclohexane-1-sulfonamide
SMILESNS(=O)(=O)C1(Oc2ccccc2)CCCCC1I
InChIInChI=1S/C12H16INO3S/c13-11-8-4-5-9-12(11,18(14,15)16)17-10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2,(H2,14,15,16)
InChIKeyCIQFDZLNJLKAMS-UHFFFAOYSA-N
MW381.24 g/mol
LogP2.43
Rot. Bonds3

About 2-iodo-1-phenoxycyclohexane-1-sulfonamide

2-iodo-1-phenoxycyclohexane-1-sulfonamide (PubChem CID 139267010) has the molecular formula C12H16INO3S and a molecular weight of 381.24 g/mol. Its IUPAC name is 2-iodo-1-phenoxycyclohexane-1-sulfonamide.

Molecular Properties

Compound Name2-iodo-1-phenoxycyclohexane-1-sulfonamide
PubChem CID139267010
Molecular FormulaC12H16INO3S
Molecular Weight381.24 g/mol
Exact Mass380.99
IUPAC Name2-iodo-1-phenoxycyclohexane-1-sulfonamide
SMILESNS(=O)(=O)C1(Oc2ccccc2)CCCCC1I
InChIInChI=1S/C12H16INO3S/c13-11-8-4-5-9-12(11,18(14,15)16)17-10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2,(H2,14,15,16)
InChIKeyCIQFDZLNJLKAMS-UHFFFAOYSA-N
XLogP2.43
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.24
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-phenoxycyclohexane-1-sulfonamide?
The IUPAC name of 2-iodo-1-phenoxycyclohexane-1-sulfonamide (CID 139267010) is 2-iodo-1-phenoxycyclohexane-1-sulfonamide.
What is the SMILES notation for 2-iodo-1-phenoxycyclohexane-1-sulfonamide?
The canonical SMILES for 2-iodo-1-phenoxycyclohexane-1-sulfonamide is NS(=O)(=O)C1(Oc2ccccc2)CCCCC1I.
What is the InChIKey of 2-iodo-1-phenoxycyclohexane-1-sulfonamide?
The InChIKey is CIQFDZLNJLKAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16INO3S/c13-11-8-4-5-9-12(11,18(14,15)16)17-10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2,(H2,14,15,16).
What are the key properties of 2-iodo-1-phenoxycyclohexane-1-sulfonamide?
2-iodo-1-phenoxycyclohexane-1-sulfonamide has a molecular weight of 381.24 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-phenoxycyclohexane-1-sulfonamide is sourced from PubChem (CID 139267010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).