CID 172779774

C6H5NO3S — CID 172779774

IUPAC—
SMILESO=C([O-])C1[CH+]S[C@@H]2CC(=O)N12
InChIInChI=1S/C6H5NO3S/c8-4-1-5-7(4)3(2-11-5)6(9)10/h2-3,5H,1H2/t3?,5-/m1/s1
InChIKeyOCHHPXXUIXTSGI-SDMSXHDGSA-N
MW171.18 g/mol
LogP-1.43
Rot. Bonds1

About CID 172779774

CID 172779774 (PubChem CID 172779774) has the molecular formula C6H5NO3S and a molecular weight of 171.18 g/mol.

Molecular Properties

Compound NameCID 172779774
PubChem CID172779774
Molecular FormulaC6H5NO3S
Molecular Weight171.18 g/mol
Exact Mass171.00
IUPAC Name—
SMILESO=C([O-])C1[CH+]S[C@@H]2CC(=O)N12
InChIInChI=1S/C6H5NO3S/c8-4-1-5-7(4)3(2-11-5)6(9)10/h2-3,5H,1H2/t3?,5-/m1/s1
InChIKeyOCHHPXXUIXTSGI-SDMSXHDGSA-N
XLogP-1.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.18
LogP ≤ 5-1.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Penicillanic Acid
CID 6891
6-beta-Iodopenicillanate
CID 21120111
methyl (2S,5R)-3,7-dioxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 642912
3,3-Dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 12314047
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 21983512
2,2-Dimethylpenam-3-carboxylic acid
CID 54257989
2-Oxopenam
CID 67745866
Methyl-penicillanate
CID 12914554
potassium (2S-cis)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate
CID 23678808
(2R,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6451632
Methyl 7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 12795876
methyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 12795877

Frequently Asked Questions

What is the IUPAC name of CID 172779774?
The IUPAC name of CID 172779774 (CID 172779774) is not available.
What is the SMILES notation for CID 172779774?
The canonical SMILES for CID 172779774 is O=C([O-])C1[CH+]S[C@@H]2CC(=O)N12.
What is the InChIKey of CID 172779774?
The InChIKey is OCHHPXXUIXTSGI-SDMSXHDGSA-N. The full InChI is InChI=1S/C6H5NO3S/c8-4-1-5-7(4)3(2-11-5)6(9)10/h2-3,5H,1H2/t3?,5-/m1/s1.
What are the key properties of CID 172779774?
CID 172779774 has a molecular weight of 171.18 g/mol, XLogP of -1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172779774 is sourced from PubChem (CID 172779774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).