3-chloro-4-isocyano-1,2-dihydronaphthalene;ethynylbenzene;4-methoxybenzenesulfonyl chloride

C26H21Cl2NO3S — CID 159196851

IUPAC3-chloro-4-isocyano-1,2-dihydronaphthalene;ethynylbenzene;4-methoxybenzenesulfonyl chloride
SMILESC#Cc1ccccc1.COc1ccc(S(=O)(=O)Cl)cc1.[C-]#[N+]C1=C(Cl)CCc2ccccc21
InChIInChI=1S/C11H8ClN.C8H6.C7H7ClO3S/c1-13-11-9-5-3-2-4-8(9)6-7-10(11)12;1-2-8-6-4-3-5-7-8;1-11-6-2-4-7(5-3-6)12(8,9)10/h2-5H,6-7H2;1,3-7H;2-5H,1H3
InChIKeyKOTPBXUVDWVUDM-UHFFFAOYSA-N
MW498.43 g/mol
LogP6.75
Rot. Bonds2

About 3-chloro-4-isocyano-1,2-dihydronaphthalene;ethynylbenzene;4-methoxybenzenesulfonyl chloride

3-chloro-4-isocyano-1,2-dihydronaphthalene;ethynylbenzene;4-methoxybenzenesulfonyl chloride (PubChem CID 159196851) has the molecular formula C26H21Cl2NO3S and a molecular weight of 498.43 g/mol. Its IUPAC name is 3-chloro-4-isocyano-1,2-dihydronaphthalene;ethynylbenzene;4-methoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name3-chloro-4-isocyano-1,2-dihydronaphthalene;ethynylbenzene;4-methoxybenzenesulfonyl chloride
PubChem CID159196851
Molecular FormulaC26H21Cl2NO3S
Molecular Weight498.43 g/mol
Exact Mass497.06
IUPAC Name3-chloro-4-isocyano-1,2-dihydronaphthalene;ethynylbenzene;4-methoxybenzenesulfonyl chloride
SMILESC#Cc1ccccc1.COc1ccc(S(=O)(=O)Cl)cc1.[C-]#[N+]C1=C(Cl)CCc2ccccc21
InChIInChI=1S/C11H8ClN.C8H6.C7H7ClO3S/c1-13-11-9-5-3-2-4-8(9)6-7-10(11)12;1-2-8-6-4-3-5-7-8;1-11-6-2-4-7(5-3-6)12(8,9)10/h2-5H,6-7H2;1,3-7H;2-5H,1H3
InChIKeyKOTPBXUVDWVUDM-UHFFFAOYSA-N
XLogP6.75
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.43
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-methoxythiophene;ethynylbenzene;4-methoxybenzenesulfonyl chloride
CID 159415036
1-bromo-4-methoxybenzene;ethynylbenzene
CID 158646754
N-(4-ethynylphenyl)-4-methoxybenzenesulfonamide
CID 102481786
ethane;5-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
CID 90841573
anisole;methanesulfonyl chloride
CID 162217178
1-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281
benzenesulfonyl chloride;iron
CID 174954068
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzenesulfonamide
CID 43812672
2-[(4-methoxyphenyl)methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 59770212
4-(3-methoxyphenoxy)benzenesulfonyl chloride
CID 18071781
3-(2-methoxyphenyl)-4-methylbenzenesulfonyl chloride
CID 82308085
3-ethynylbenzenesulfonyl chloride
CID 55279470

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-isocyano-1,2-dihydronaphthalene;ethynylbenzene;4-methoxybenzenesulfonyl chloride?
The IUPAC name of 3-chloro-4-isocyano-1,2-dihydronaphthalene;ethynylbenzene;4-methoxybenzenesulfonyl chloride (CID 159196851) is 3-chloro-4-isocyano-1,2-dihydronaphthalene;ethynylbenzene;4-methoxybenzenesulfonyl chloride.
What is the SMILES notation for 3-chloro-4-isocyano-1,2-dihydronaphthalene;ethynylbenzene;4-methoxybenzenesulfonyl chloride?
The canonical SMILES for 3-chloro-4-isocyano-1,2-dihydronaphthalene;ethynylbenzene;4-methoxybenzenesulfonyl chloride is C#Cc1ccccc1.COc1ccc(S(=O)(=O)Cl)cc1.[C-]#[N+]C1=C(Cl)CCc2ccccc21.
What is the InChIKey of 3-chloro-4-isocyano-1,2-dihydronaphthalene;ethynylbenzene;4-methoxybenzenesulfonyl chloride?
The InChIKey is KOTPBXUVDWVUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN.C8H6.C7H7ClO3S/c1-13-11-9-5-3-2-4-8(9)6-7-10(11)12;1-2-8-6-4-3-5-7-8;1-11-6-2-4-7(5-3-6)12(8,9)10/h2-5H,6-7H2;1,3-7H;2-5H,1H3.
What are the key properties of 3-chloro-4-isocyano-1,2-dihydronaphthalene;ethynylbenzene;4-methoxybenzenesulfonyl chloride?
3-chloro-4-isocyano-1,2-dihydronaphthalene;ethynylbenzene;4-methoxybenzenesulfonyl chloride has a molecular weight of 498.43 g/mol, XLogP of 6.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-isocyano-1,2-dihydronaphthalene;ethynylbenzene;4-methoxybenzenesulfonyl chloride is sourced from PubChem (CID 159196851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).