4-(2-bicyclo[2.2.1]heptanylmethoxy)-2,6-dimethylbenzenesulfonyl chloride

C16H21ClO3S — CID 79562208

IUPAC4-(2-bicyclo[2.2.1]heptanylmethoxy)-2,6-dimethylbenzenesulfonyl chloride
SMILESCc1cc(OCC2CC3CCC2C3)cc(C)c1S(=O)(=O)Cl
InChIInChI=1S/C16H21ClO3S/c1-10-5-15(6-11(2)16(10)21(17,18)19)20-9-14-8-12-3-4-13(14)7-12/h5-6,12-14H,3-4,7-9H2,1-2H3
InChIKeyVHCXRROHFRAFCB-UHFFFAOYSA-N
MW328.86 g/mol
LogP4.05
Rot. Bonds4

About 4-(2-bicyclo[2.2.1]heptanylmethoxy)-2,6-dimethylbenzenesulfonyl chloride

4-(2-bicyclo[2.2.1]heptanylmethoxy)-2,6-dimethylbenzenesulfonyl chloride (PubChem CID 79562208) has the molecular formula C16H21ClO3S and a molecular weight of 328.86 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]heptanylmethoxy)-2,6-dimethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]heptanylmethoxy)-2,6-dimethylbenzenesulfonyl chloride
PubChem CID79562208
Molecular FormulaC16H21ClO3S
Molecular Weight328.86 g/mol
Exact Mass328.09
IUPAC Name4-(2-bicyclo[2.2.1]heptanylmethoxy)-2,6-dimethylbenzenesulfonyl chloride
SMILESCc1cc(OCC2CC3CCC2C3)cc(C)c1S(=O)(=O)Cl
InChIInChI=1S/C16H21ClO3S/c1-10-5-15(6-11(2)16(10)21(17,18)19)20-9-14-8-12-3-4-13(14)7-12/h5-6,12-14H,3-4,7-9H2,1-2H3
InChIKeyVHCXRROHFRAFCB-UHFFFAOYSA-N
XLogP4.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.86
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-bicyclo[2.2.1]heptanylmethoxy)-2,5-dimethylaniline
CID 79554738
6-(2-bicyclo[2.2.1]heptanylmethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 79562624
4-(2-bicyclo[2.2.1]heptanylmethoxy)-3,5-difluorobenzenesulfonamide
CID 81264869
5-(2-bicyclo[2.2.1]heptanylmethoxy)-2-chlorobenzoic acid
CID 106500780
4-(2-bicyclo[2.2.1]heptanylmethoxy)thiophene-2-carboxylic acid
CID 79554740
1-[2-(2-bicyclo[2.2.1]heptanylmethoxy)-5-bromo-3-methylphenyl]-N-methylmethanamine
CID 115960993
2,6-dimethyl-4-[3-(oxolan-2-yl)propoxy]benzenesulfonyl chloride
CID 65163378
2-(4-chlorosulfonyl-3,5-dimethylphenoxy)acetate
CID 22479344
1-[2-(2-bicyclo[2.2.1]heptanylmethoxy)-3-methylphenyl]-N-methylmethanamine
CID 112608431
2-[2-(2-bicyclo[2.2.1]heptanylmethoxy)-3-methylphenyl]ethanamine
CID 112614818
4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-fluorobenzenesulfonamide
CID 79558786
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 125048908

Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]heptanylmethoxy)-2,6-dimethylbenzenesulfonyl chloride?
The IUPAC name of 4-(2-bicyclo[2.2.1]heptanylmethoxy)-2,6-dimethylbenzenesulfonyl chloride (CID 79562208) is 4-(2-bicyclo[2.2.1]heptanylmethoxy)-2,6-dimethylbenzenesulfonyl chloride.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]heptanylmethoxy)-2,6-dimethylbenzenesulfonyl chloride?
The canonical SMILES for 4-(2-bicyclo[2.2.1]heptanylmethoxy)-2,6-dimethylbenzenesulfonyl chloride is Cc1cc(OCC2CC3CCC2C3)cc(C)c1S(=O)(=O)Cl.
What is the InChIKey of 4-(2-bicyclo[2.2.1]heptanylmethoxy)-2,6-dimethylbenzenesulfonyl chloride?
The InChIKey is VHCXRROHFRAFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO3S/c1-10-5-15(6-11(2)16(10)21(17,18)19)20-9-14-8-12-3-4-13(14)7-12/h5-6,12-14H,3-4,7-9H2,1-2H3.
What are the key properties of 4-(2-bicyclo[2.2.1]heptanylmethoxy)-2,6-dimethylbenzenesulfonyl chloride?
4-(2-bicyclo[2.2.1]heptanylmethoxy)-2,6-dimethylbenzenesulfonyl chloride has a molecular weight of 328.86 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]heptanylmethoxy)-2,6-dimethylbenzenesulfonyl chloride is sourced from PubChem (CID 79562208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).