(3-iodophenyl)methyl hydrogen sulfite

C7H7IO3S — CID 174745935

IUPAC(3-iodophenyl)methyl hydrogen sulfite
SMILESO=S(O)OCc1cccc(I)c1
InChIInChI=1S/C7H7IO3S/c8-7-3-1-2-6(4-7)5-11-12(9)10/h1-4H,5H2,(H,9,10)
InChIKeyLOPWQUMLHZKQIU-UHFFFAOYSA-N
MW298.10 g/mol
LogP1.94
Rot. Bonds3

About (3-iodophenyl)methyl hydrogen sulfite

(3-iodophenyl)methyl hydrogen sulfite (PubChem CID 174745935) has the molecular formula C7H7IO3S and a molecular weight of 298.10 g/mol. Its IUPAC name is (3-iodophenyl)methyl hydrogen sulfite.

Molecular Properties

Compound Name(3-iodophenyl)methyl hydrogen sulfite
PubChem CID174745935
Molecular FormulaC7H7IO3S
Molecular Weight298.10 g/mol
Exact Mass297.92
IUPAC Name(3-iodophenyl)methyl hydrogen sulfite
SMILESO=S(O)OCc1cccc(I)c1
InChIInChI=1S/C7H7IO3S/c8-7-3-1-2-6(4-7)5-11-12(9)10/h1-4H,5H2,(H,9,10)
InChIKeyLOPWQUMLHZKQIU-UHFFFAOYSA-N
XLogP1.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.10
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-iodophenyl)methyl hypoiodite
CID 167240125
O-[(3-iodophenyl)methyl]hydroxylamine
CID 25137641
1-iodo-3-[10-[(3-iodophenyl)methoxy]decoxymethyl]benzene
CID 101169604
1-iodo-3-[[3-[(3-iodophenyl)methoxy]-2,2-bis[(3-iodophenyl)methoxymethyl]propoxy]methyl]benzene
CID 101115926
(3,5-difluorophenyl)methyl hydrogen sulfite
CID 174745907
2-(3-iodophenyl)ethanol
CID 15169850
1-iodo-3-(2-phenylethoxymethyl)benzene
CID 59371407
1-(chloromethyl)-3-iodobenzene
CID 13059978
3-(3-iodophenyl)-2-oxopropanoic acid
CID 127018945
(3-iodophenyl)methyl N-prop-2-ynylcarbamate
CID 19966578
2-[(3-iodophenyl)methoxy]-1,3,2λ5,4-dioxadiphosphetan-4-ium 2,4-dioxide
CID 18547286
5-O-[(3-iodophenyl)methyl] 1-O-propyl pentanedioate
CID 91708337

Frequently Asked Questions

What is the IUPAC name of (3-iodophenyl)methyl hydrogen sulfite?
The IUPAC name of (3-iodophenyl)methyl hydrogen sulfite (CID 174745935) is (3-iodophenyl)methyl hydrogen sulfite.
What is the SMILES notation for (3-iodophenyl)methyl hydrogen sulfite?
The canonical SMILES for (3-iodophenyl)methyl hydrogen sulfite is O=S(O)OCc1cccc(I)c1.
What is the InChIKey of (3-iodophenyl)methyl hydrogen sulfite?
The InChIKey is LOPWQUMLHZKQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7IO3S/c8-7-3-1-2-6(4-7)5-11-12(9)10/h1-4H,5H2,(H,9,10).
What are the key properties of (3-iodophenyl)methyl hydrogen sulfite?
(3-iodophenyl)methyl hydrogen sulfite has a molecular weight of 298.10 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodophenyl)methyl hydrogen sulfite is sourced from PubChem (CID 174745935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).