3-isocyano-4-(oxan-4-ylmethoxy)benzenesulfonyl chloride

C13H14ClNO4S — CID 154608820

IUPAC3-isocyano-4-(oxan-4-ylmethoxy)benzenesulfonyl chloride
SMILES[C-]#[N+]c1cc(S(=O)(=O)Cl)ccc1OCC1CCOCC1
InChIInChI=1S/C13H14ClNO4S/c1-15-12-8-11(20(14,16)17)2-3-13(12)19-9-10-4-6-18-7-5-10/h2-3,8,10H,4-7,9H2
InChIKeyRMECPECXFVJACN-UHFFFAOYSA-N
MW315.78 g/mol
LogP2.97
Rot. Bonds4

About 3-isocyano-4-(oxan-4-ylmethoxy)benzenesulfonyl chloride

3-isocyano-4-(oxan-4-ylmethoxy)benzenesulfonyl chloride (PubChem CID 154608820) has the molecular formula C13H14ClNO4S and a molecular weight of 315.78 g/mol. Its IUPAC name is 3-isocyano-4-(oxan-4-ylmethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-isocyano-4-(oxan-4-ylmethoxy)benzenesulfonyl chloride
PubChem CID154608820
Molecular FormulaC13H14ClNO4S
Molecular Weight315.78 g/mol
Exact Mass315.03
IUPAC Name3-isocyano-4-(oxan-4-ylmethoxy)benzenesulfonyl chloride
SMILES[C-]#[N+]c1cc(S(=O)(=O)Cl)ccc1OCC1CCOCC1
InChIInChI=1S/C13H14ClNO4S/c1-15-12-8-11(20(14,16)17)2-3-13(12)19-9-10-4-6-18-7-5-10/h2-3,8,10H,4-7,9H2
InChIKeyRMECPECXFVJACN-UHFFFAOYSA-N
XLogP2.97
TPSA56.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 52.97
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

methyl 5-chlorosulfonyl-2-(oxan-4-ylmethoxy)benzoate
CID 135352785
4-(cyclopropylmethoxy)-3-propan-2-ylbenzenesulfonyl chloride
CID 43560231
methyl 6-chlorosulfonyl-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate
CID 138518286
3-bromo-4-(oxan-4-yloxy)benzenesulfonyl chloride
CID 63937031
3-fluoro-4-(oxan-4-yloxy)benzenesulfonyl chloride
CID 63935612
3-chloro-4-(oxan-4-ylmethoxy)benzaldehyde
CID 55066357
4-(cyclopentylmethoxy)benzenesulfonyl chloride
CID 61343179
4-(oxan-4-ylmethoxy)-3-sulfamoylbenzoic acid
CID 62386977
5-bromo-3-chloro-2-(oxan-4-ylmethoxy)benzenesulfonyl chloride
CID 62386935
[3-methyl-4-(oxan-4-ylmethoxy)phenyl]boronic acid
CID 63216780
4-[(5-bromo-2-iodophenoxy)methyl]oxane
CID 175686759
4-[4-(cyclohexylmethoxy)-3-nitrophenyl]sulfonylmorpholine
CID 7229733

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-4-(oxan-4-ylmethoxy)benzenesulfonyl chloride?
The IUPAC name of 3-isocyano-4-(oxan-4-ylmethoxy)benzenesulfonyl chloride (CID 154608820) is 3-isocyano-4-(oxan-4-ylmethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 3-isocyano-4-(oxan-4-ylmethoxy)benzenesulfonyl chloride?
The canonical SMILES for 3-isocyano-4-(oxan-4-ylmethoxy)benzenesulfonyl chloride is [C-]#[N+]c1cc(S(=O)(=O)Cl)ccc1OCC1CCOCC1.
What is the InChIKey of 3-isocyano-4-(oxan-4-ylmethoxy)benzenesulfonyl chloride?
The InChIKey is RMECPECXFVJACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4S/c1-15-12-8-11(20(14,16)17)2-3-13(12)19-9-10-4-6-18-7-5-10/h2-3,8,10H,4-7,9H2.
What are the key properties of 3-isocyano-4-(oxan-4-ylmethoxy)benzenesulfonyl chloride?
3-isocyano-4-(oxan-4-ylmethoxy)benzenesulfonyl chloride has a molecular weight of 315.78 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-4-(oxan-4-ylmethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 154608820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).