4-isocyanato-3-methylbenzenesulfonyl chloride

C8H6ClNO3S — CID 154093525

IUPAC4-isocyanato-3-methylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)ccc1N=C=O
InChIInChI=1S/C8H6ClNO3S/c1-6-4-7(14(9,12)13)2-3-8(6)10-5-11/h2-4H,1H3
InChIKeyXISYROPCFUBPRJ-UHFFFAOYSA-N
MW231.66 g/mol
LogP1.89
Rot. Bonds2

About 4-isocyanato-3-methylbenzenesulfonyl chloride

4-isocyanato-3-methylbenzenesulfonyl chloride (PubChem CID 154093525) has the molecular formula C8H6ClNO3S and a molecular weight of 231.66 g/mol. Its IUPAC name is 4-isocyanato-3-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-isocyanato-3-methylbenzenesulfonyl chloride
PubChem CID154093525
Molecular FormulaC8H6ClNO3S
Molecular Weight231.66 g/mol
Exact Mass230.98
IUPAC Name4-isocyanato-3-methylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)ccc1N=C=O
InChIInChI=1S/C8H6ClNO3S/c1-6-4-7(14(9,12)13)2-3-8(6)10-5-11/h2-4H,1H3
InChIKeyXISYROPCFUBPRJ-UHFFFAOYSA-N
XLogP1.89
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.66
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-3-methylbenzenesulfonyl chloride?
The IUPAC name of 4-isocyanato-3-methylbenzenesulfonyl chloride (CID 154093525) is 4-isocyanato-3-methylbenzenesulfonyl chloride.
What is the SMILES notation for 4-isocyanato-3-methylbenzenesulfonyl chloride?
The canonical SMILES for 4-isocyanato-3-methylbenzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)ccc1N=C=O.
What is the InChIKey of 4-isocyanato-3-methylbenzenesulfonyl chloride?
The InChIKey is XISYROPCFUBPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO3S/c1-6-4-7(14(9,12)13)2-3-8(6)10-5-11/h2-4H,1H3.
What are the key properties of 4-isocyanato-3-methylbenzenesulfonyl chloride?
4-isocyanato-3-methylbenzenesulfonyl chloride has a molecular weight of 231.66 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-3-methylbenzenesulfonyl chloride is sourced from PubChem (CID 154093525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).