7-iodo-1,3-benzoxazole-2-sulfonyl chloride

C7H3ClINO3S — CID 130952660

IUPAC7-iodo-1,3-benzoxazole-2-sulfonyl chloride
SMILESO=S(=O)(Cl)c1nc2cccc(I)c2o1
InChIInChI=1S/C7H3ClINO3S/c8-14(11,12)7-10-5-3-1-2-4(9)6(5)13-7/h1-3H
InChIKeyISRGYHSDWBUHAV-UHFFFAOYSA-N
MW343.53 g/mol
LogP2.36
Rot. Bonds1

About 7-iodo-1,3-benzoxazole-2-sulfonyl chloride

7-iodo-1,3-benzoxazole-2-sulfonyl chloride (PubChem CID 130952660) has the molecular formula C7H3ClINO3S and a molecular weight of 343.53 g/mol. Its IUPAC name is 7-iodo-1,3-benzoxazole-2-sulfonyl chloride.

Molecular Properties

Compound Name7-iodo-1,3-benzoxazole-2-sulfonyl chloride
PubChem CID130952660
Molecular FormulaC7H3ClINO3S
Molecular Weight343.53 g/mol
Exact Mass342.86
IUPAC Name7-iodo-1,3-benzoxazole-2-sulfonyl chloride
SMILESO=S(=O)(Cl)c1nc2cccc(I)c2o1
InChIInChI=1S/C7H3ClINO3S/c8-14(11,12)7-10-5-3-1-2-4(9)6(5)13-7/h1-3H
InChIKeyISRGYHSDWBUHAV-UHFFFAOYSA-N
XLogP2.36
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.53
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-iodo-1,3-benzoxazole-2-sulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-bromo-1,3-benzoxazole-2-sulfonyl chloride
CID 130925383
7-(hydroxymethyl)-1,3-benzoxazole-2-sulfonyl chloride
CID 131278873
7-iodo-1,3-benzoxazole-2-carbonitrile
CID 130938767
(7-iodo-1,3-benzoxazol-2-yl)methanol
CID 131052024
2-propan-2-yl-1,3-benzoxazole-7-sulfonyl chloride
CID 83825760
3-iodopyridine-2-sulfonyl chloride
CID 175963839
5-iodonaphthalene-1-sulfonyl chloride
CID 2759366
6-formyl-1,3-benzoxazole-2-sulfonyl chloride
CID 131279799
5-ethyl-1,3-benzoxazole-2-sulfonyl chloride
CID 131279795
3-iodo-2-methylbenzenesulfonyl chloride
CID 112694305
7-chloro-1-benzofuran-2-sulfonyl chloride
CID 83900451
6-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-sulfonyl chloride
CID 131522980

Frequently Asked Questions

What is the IUPAC name of 7-iodo-1,3-benzoxazole-2-sulfonyl chloride?
The IUPAC name of 7-iodo-1,3-benzoxazole-2-sulfonyl chloride (CID 130952660) is 7-iodo-1,3-benzoxazole-2-sulfonyl chloride.
What is the SMILES notation for 7-iodo-1,3-benzoxazole-2-sulfonyl chloride?
The canonical SMILES for 7-iodo-1,3-benzoxazole-2-sulfonyl chloride is O=S(=O)(Cl)c1nc2cccc(I)c2o1.
What is the InChIKey of 7-iodo-1,3-benzoxazole-2-sulfonyl chloride?
The InChIKey is ISRGYHSDWBUHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClINO3S/c8-14(11,12)7-10-5-3-1-2-4(9)6(5)13-7/h1-3H.
What are the key properties of 7-iodo-1,3-benzoxazole-2-sulfonyl chloride?
7-iodo-1,3-benzoxazole-2-sulfonyl chloride has a molecular weight of 343.53 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-1,3-benzoxazole-2-sulfonyl chloride is sourced from PubChem (CID 130952660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).