CID 157318838

C8H8ClFNaO3S — CID 157318838

IUPAC—
SMILESCc1ccc(F)c(CS(=O)(=O)O)c1Cl.[Na]
InChIInChI=1S/C8H8ClFO3S.Na/c1-5-2-3-7(10)6(8(5)9)4-14(11,12)13;/h2-3H,4H2,1H3,(H,11,12,13);
InChIKeyBDXRRCDFHXMWTE-UHFFFAOYSA-N
MW261.66 g/mol
LogP1.79
Rot. Bonds2

About CID 157318838

CID 157318838 (PubChem CID 157318838) has the molecular formula C8H8ClFNaO3S and a molecular weight of 261.66 g/mol.

Molecular Properties

Compound NameCID 157318838
PubChem CID157318838
Molecular FormulaC8H8ClFNaO3S
Molecular Weight261.66 g/mol
Exact Mass260.98
IUPAC Name—
SMILESCc1ccc(F)c(CS(=O)(=O)O)c1Cl.[Na]
InChIInChI=1S/C8H8ClFO3S.Na/c1-5-2-3-7(10)6(8(5)9)4-14(11,12)13;/h2-3H,4H2,1H3,(H,11,12,13);
InChIKeyBDXRRCDFHXMWTE-UHFFFAOYSA-N
XLogP1.79
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.66
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(3-bromo-2-chloro-6-fluorophenyl)methanesulfonic acid
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(2-chloro-3,6-dimethylphenyl)methanesulfonyl chloride
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(3-fluoro-2-hydroxy-6-methylphenyl)methanesulfonyl chloride
CID 117349733
(4-chlorophenyl)methanesulfonic acid
CID 13354140
1-(2-chloro-6-fluoro-3-methylphenyl)ethanone
CID 2773655
[2,3,4,5,6-pentakis(sulfomethyl)phenyl]methanesulfonic acid
CID 71368160
1-[(2-chloro-3-fluoro-6-methylphenyl)methyl]cyclopropan-1-ol
CID 117305950
2-chloro-6-fluoro-3-methylbenzenethiol
CID 118991446
1-(2-chloro-6-fluoro-3-methylphenyl)cyclopropan-1-ol
CID 117289591
(6-chloro-2-fluoro-3-methylphenyl)methanesulfonyl chloride
CID 84709005
4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]benzenesulfonamide
CID 18131225
4-chloro-N-(2-hydroxy-6-methylphenyl)benzenesulfonamide
CID 54909900

Frequently Asked Questions

What is the IUPAC name of CID 157318838?
The IUPAC name of CID 157318838 (CID 157318838) is not available.
What is the SMILES notation for CID 157318838?
The canonical SMILES for CID 157318838 is Cc1ccc(F)c(CS(=O)(=O)O)c1Cl.[Na].
What is the InChIKey of CID 157318838?
The InChIKey is BDXRRCDFHXMWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClFO3S.Na/c1-5-2-3-7(10)6(8(5)9)4-14(11,12)13;/h2-3H,4H2,1H3,(H,11,12,13);.
What are the key properties of CID 157318838?
CID 157318838 has a molecular weight of 261.66 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157318838 is sourced from PubChem (CID 157318838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).