benzenesulfonic acid;formamide

C7H9NO4S — CID 161208956

IUPACbenzenesulfonic acid;formamide
SMILESNC=O.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C6H6O3S.CH3NO/c7-10(8,9)6-4-2-1-3-5-6;2-1-3/h1-5H,(H,7,8,9);1H,(H2,2,3)
InChIKeyUVZCGJQXEHTQAN-UHFFFAOYSA-N
MW203.22 g/mol
LogP0.03
Rot. Bonds1

About benzenesulfonic acid;formamide

benzenesulfonic acid;formamide (PubChem CID 161208956) has the molecular formula C7H9NO4S and a molecular weight of 203.22 g/mol. Its IUPAC name is benzenesulfonic acid;formamide.

Molecular Properties

Compound Namebenzenesulfonic acid;formamide
PubChem CID161208956
Molecular FormulaC7H9NO4S
Molecular Weight203.22 g/mol
Exact Mass203.03
IUPAC Namebenzenesulfonic acid;formamide
SMILESNC=O.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C6H6O3S.CH3NO/c7-10(8,9)6-4-2-1-3-5-6;2-1-3/h1-5H,(H,7,8,9);1H,(H2,2,3)
InChIKeyUVZCGJQXEHTQAN-UHFFFAOYSA-N
XLogP0.03
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 18989090
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CID 175224750
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Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;formamide?
The IUPAC name of benzenesulfonic acid;formamide (CID 161208956) is benzenesulfonic acid;formamide.
What is the SMILES notation for benzenesulfonic acid;formamide?
The canonical SMILES for benzenesulfonic acid;formamide is NC=O.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;formamide?
The InChIKey is UVZCGJQXEHTQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3S.CH3NO/c7-10(8,9)6-4-2-1-3-5-6;2-1-3/h1-5H,(H,7,8,9);1H,(H2,2,3).
What are the key properties of benzenesulfonic acid;formamide?
benzenesulfonic acid;formamide has a molecular weight of 203.22 g/mol, XLogP of 0.03, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;formamide is sourced from PubChem (CID 161208956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).