2-methoxy-5-(2-methylheptan-2-yl)benzenesulfonyl chloride

C15H23ClO3S — CID 54418079

IUPAC2-methoxy-5-(2-methylheptan-2-yl)benzenesulfonyl chloride
SMILESCCCCCC(C)(C)c1ccc(OC)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C15H23ClO3S/c1-5-6-7-10-15(2,3)12-8-9-13(19-4)14(11-12)20(16,17)18/h8-9,11H,5-7,10H2,1-4H3
InChIKeyVYVSBMBNAZWFBN-UHFFFAOYSA-N
MW318.87 g/mol
LogP4.48
Rot. Bonds7

About 2-methoxy-5-(2-methylheptan-2-yl)benzenesulfonyl chloride

2-methoxy-5-(2-methylheptan-2-yl)benzenesulfonyl chloride (PubChem CID 54418079) has the molecular formula C15H23ClO3S and a molecular weight of 318.87 g/mol. Its IUPAC name is 2-methoxy-5-(2-methylheptan-2-yl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-methoxy-5-(2-methylheptan-2-yl)benzenesulfonyl chloride
PubChem CID54418079
Molecular FormulaC15H23ClO3S
Molecular Weight318.87 g/mol
Exact Mass318.11
IUPAC Name2-methoxy-5-(2-methylheptan-2-yl)benzenesulfonyl chloride
SMILESCCCCCC(C)(C)c1ccc(OC)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C15H23ClO3S/c1-5-6-7-10-15(2,3)12-8-9-13(19-4)14(11-12)20(16,17)18/h8-9,11H,5-7,10H2,1-4H3
InChIKeyVYVSBMBNAZWFBN-UHFFFAOYSA-N
XLogP4.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-fluoropropan-2-yl)-2-methoxybenzenesulfonyl chloride
CID 84711706
2-methoxy-5-(trifluoromethyl)benzenesulfonyl chloride
CID 53399143
5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonic acid
CID 54274624
2-chloro-4-(2-methylheptan-2-yl)-1-pentoxybenzene
CID 54425334
5-tert-butyl-2-propoxybenzenesulfonyl chloride
CID 2757334
2-[2-butoxy-5-(2-methylheptan-2-yl)phenyl]sulfonylbutanoyl chloride
CID 139633642
2-octoxy-5-(2,3,4-trimethylpentan-2-yl)benzenesulfonyl chloride
CID 86184522
5-(2-methylheptan-2-yl)-2-octoxy-N-(1-oxopropan-2-yl)benzenesulfonamide
CID 54107930
bis[2,4-bis(2-methylheptan-2-yl)phenyl] carbonate
CID 141011315
2,6-dimethoxy-4-(2-methyloctan-2-yl)benzoyl chloride
CID 170928722
5-(hexylcarbamoyl)-2-methoxybenzenesulfonyl chloride
CID 65397075
5-(heptanoylamino)-2-methoxybenzenesulfonyl chloride
CID 114752088

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(2-methylheptan-2-yl)benzenesulfonyl chloride?
The IUPAC name of 2-methoxy-5-(2-methylheptan-2-yl)benzenesulfonyl chloride (CID 54418079) is 2-methoxy-5-(2-methylheptan-2-yl)benzenesulfonyl chloride.
What is the SMILES notation for 2-methoxy-5-(2-methylheptan-2-yl)benzenesulfonyl chloride?
The canonical SMILES for 2-methoxy-5-(2-methylheptan-2-yl)benzenesulfonyl chloride is CCCCCC(C)(C)c1ccc(OC)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 2-methoxy-5-(2-methylheptan-2-yl)benzenesulfonyl chloride?
The InChIKey is VYVSBMBNAZWFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClO3S/c1-5-6-7-10-15(2,3)12-8-9-13(19-4)14(11-12)20(16,17)18/h8-9,11H,5-7,10H2,1-4H3.
What are the key properties of 2-methoxy-5-(2-methylheptan-2-yl)benzenesulfonyl chloride?
2-methoxy-5-(2-methylheptan-2-yl)benzenesulfonyl chloride has a molecular weight of 318.87 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(2-methylheptan-2-yl)benzenesulfonyl chloride is sourced from PubChem (CID 54418079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).