2-heptoxy-5-methylbenzenesulfonyl chloride

C14H21ClO3S — CID 43129113

IUPAC2-heptoxy-5-methylbenzenesulfonyl chloride
SMILESCCCCCCCOc1ccc(C)cc1S(=O)(=O)Cl
InChIInChI=1S/C14H21ClO3S/c1-3-4-5-6-7-10-18-13-9-8-12(2)11-14(13)19(15,16)17/h8-9,11H,3-7,10H2,1-2H3
InChIKeyPIZCGVSRDWUPBP-UHFFFAOYSA-N
MW304.84 g/mol
LogP4.27
Rot. Bonds8

About 2-heptoxy-5-methylbenzenesulfonyl chloride

2-heptoxy-5-methylbenzenesulfonyl chloride (PubChem CID 43129113) has the molecular formula C14H21ClO3S and a molecular weight of 304.84 g/mol. Its IUPAC name is 2-heptoxy-5-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name2-heptoxy-5-methylbenzenesulfonyl chloride
PubChem CID43129113
Molecular FormulaC14H21ClO3S
Molecular Weight304.84 g/mol
Exact Mass304.09
IUPAC Name2-heptoxy-5-methylbenzenesulfonyl chloride
SMILESCCCCCCCOc1ccc(C)cc1S(=O)(=O)Cl
InChIInChI=1S/C14H21ClO3S/c1-3-4-5-6-7-10-18-13-9-8-12(2)11-14(13)19(15,16)17/h8-9,11H,3-7,10H2,1-2H3
InChIKeyPIZCGVSRDWUPBP-UHFFFAOYSA-N
XLogP4.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.84
LogP ≤ 54.27
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-chloro-2-nonoxybenzenesulfonyl chloride
CID 63495663
2-hexoxy-5-methylbenzenesulfonamide
CID 43164499
2-hept-6-enoxy-5-methylbenzenesulfonyl chloride
CID 107006365
5-fluoro-2-pentoxybenzenesulfonyl chloride
CID 62104235
3-chlorosulfonyl-4-heptoxybenzoic acid
CID 43327834
2-octoxy-5-(2,3,4-trimethylpentan-2-yl)benzenesulfonyl chloride
CID 86184522
2-pentoxybenzenesulfonyl chloride
CID 87516954
4-heptoxy-2,5-dimethylbenzenesulfonyl chloride
CID 43247011
2,5-dimethyl-4-octoxybenzenesulfonyl chloride
CID 43134384
2,5-dimethyl-4-pentoxybenzenesulfonyl chloride
CID 43134383
5-methyl-2-(2-methylbutoxy)benzenesulfonyl chloride
CID 78986414
2-(3-cyano-3-methylbutoxy)-5-methylbenzenesulfonyl chloride
CID 82909865

Frequently Asked Questions

What is the IUPAC name of 2-heptoxy-5-methylbenzenesulfonyl chloride?
The IUPAC name of 2-heptoxy-5-methylbenzenesulfonyl chloride (CID 43129113) is 2-heptoxy-5-methylbenzenesulfonyl chloride.
What is the SMILES notation for 2-heptoxy-5-methylbenzenesulfonyl chloride?
The canonical SMILES for 2-heptoxy-5-methylbenzenesulfonyl chloride is CCCCCCCOc1ccc(C)cc1S(=O)(=O)Cl.
What is the InChIKey of 2-heptoxy-5-methylbenzenesulfonyl chloride?
The InChIKey is PIZCGVSRDWUPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO3S/c1-3-4-5-6-7-10-18-13-9-8-12(2)11-14(13)19(15,16)17/h8-9,11H,3-7,10H2,1-2H3.
What are the key properties of 2-heptoxy-5-methylbenzenesulfonyl chloride?
2-heptoxy-5-methylbenzenesulfonyl chloride has a molecular weight of 304.84 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptoxy-5-methylbenzenesulfonyl chloride is sourced from PubChem (CID 43129113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).