CID 162598602

C8H7BF2O2S — CID 162598602

IUPAC—
SMILES[B]Cc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C8H7BF2O2S/c9-5-6-1-3-7(4-2-6)14(12,13)8(10)11/h1-4,8H,5H2
InChIKeyMNWOWHABRZTOKG-UHFFFAOYSA-N
MW216.02 g/mol
LogP1.35
Rot. Bonds3

About CID 162598602

CID 162598602 (PubChem CID 162598602) has the molecular formula C8H7BF2O2S and a molecular weight of 216.02 g/mol.

Molecular Properties

Compound NameCID 162598602
PubChem CID162598602
Molecular FormulaC8H7BF2O2S
Molecular Weight216.02 g/mol
Exact Mass216.02
IUPAC Name—
SMILES[B]Cc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C8H7BF2O2S/c9-5-6-1-3-7(4-2-6)14(12,13)8(10)11/h1-4,8H,5H2
InChIKeyMNWOWHABRZTOKG-UHFFFAOYSA-N
XLogP1.35
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.02
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-[[4-(difluoromethylsulfonyl)phenyl]methylsulfonyl]propan-2-ol
CID 167908895
1-(difluoromethylsulfonyl)-4-methylbenzene;fluoromethane
CID 143485097
1-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-4-(methoxymethyl)benzene
CID 133428577
2-[4-(difluoromethylsulfonyl)phenyl]-1-phenylethanone
CID 63199057
1-[(4-chlorophenyl)methyl]-4-[[4-(difluoromethylsulfonyl)phenyl]methyl]piperazine
CID 112804278
N-butyl-N-[[4-(difluoromethylsulfonyl)phenyl]methyl]butan-1-amine
CID 112814799
1-[4-(difluoromethylsulfonyl)phenyl]-N,3,3-trimethylbutan-2-amine
CID 63198472
2-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]acetic acid
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O-[4-(difluoromethylsulfonyl)phenyl]hydroxylamine
CID 79421360

Frequently Asked Questions

What is the IUPAC name of CID 162598602?
The IUPAC name of CID 162598602 (CID 162598602) is not available.
What is the SMILES notation for CID 162598602?
The canonical SMILES for CID 162598602 is [B]Cc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of CID 162598602?
The InChIKey is MNWOWHABRZTOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BF2O2S/c9-5-6-1-3-7(4-2-6)14(12,13)8(10)11/h1-4,8H,5H2.
What are the key properties of CID 162598602?
CID 162598602 has a molecular weight of 216.02 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162598602 is sourced from PubChem (CID 162598602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).