CID 163901773

C10H16IO4S- — CID 163901773

IUPAC—
SMILESCC1(C)[C@@H]2C[I-]C[C@@]1(CS(=O)(=O)O)C(=O)C2
InChIInChI=1S/C10H16IO4S/c1-9(2)7-3-8(12)10(9,5-11-4-7)6-16(13,14)15/h7H,3-6H2,1-2H3,(H,13,14,15)/q-1/t7-,10+/m0/s1
InChIKeyZESIGLOZGLEHCT-OIBJUYFYSA-N
MW359.21 g/mol
LogP-2.42
Rot. Bonds2

About CID 163901773

CID 163901773 (PubChem CID 163901773) has the molecular formula C10H16IO4S- and a molecular weight of 359.21 g/mol.

Molecular Properties

Compound NameCID 163901773
PubChem CID163901773
Molecular FormulaC10H16IO4S-
Molecular Weight359.21 g/mol
Exact Mass358.98
IUPAC Name—
SMILESCC1(C)[C@@H]2C[I-]C[C@@]1(CS(=O)(=O)O)C(=O)C2
InChIInChI=1S/C10H16IO4S/c1-9(2)7-3-8(12)10(9,5-11-4-7)6-16(13,14)15/h7H,3-6H2,1-2H3,(H,13,14,15)/q-1/t7-,10+/m0/s1
InChIKeyZESIGLOZGLEHCT-OIBJUYFYSA-N
XLogP-2.42
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 5-2.42
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;oxalic acid
CID 87418219
bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);piperazine
CID 12744169
[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;piperazine
CID 12740712
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;pyrrolidine-2,5-dione
CID 87495462
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;N-hydroxyformamide
CID 159737319
(7,7-diethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
CID 87760228
benzoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
CID 161349813
[(1S)-5-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;hydrate
CID 133124490
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;ethyl(triphenyl)-λ4-sulfane
CID 174661035
[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;pentanamide;piperazine
CID 163685318
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;1-(iodomethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 158272056
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-propylquinoline
CID 75037489

Frequently Asked Questions

What is the IUPAC name of CID 163901773?
The IUPAC name of CID 163901773 (CID 163901773) is not available.
What is the SMILES notation for CID 163901773?
The canonical SMILES for CID 163901773 is CC1(C)[C@@H]2C[I-]C[C@@]1(CS(=O)(=O)O)C(=O)C2.
What is the InChIKey of CID 163901773?
The InChIKey is ZESIGLOZGLEHCT-OIBJUYFYSA-N. The full InChI is InChI=1S/C10H16IO4S/c1-9(2)7-3-8(12)10(9,5-11-4-7)6-16(13,14)15/h7H,3-6H2,1-2H3,(H,13,14,15)/q-1/t7-,10+/m0/s1.
What are the key properties of CID 163901773?
CID 163901773 has a molecular weight of 359.21 g/mol, XLogP of -2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163901773 is sourced from PubChem (CID 163901773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).