2-(3-chloropropyl)-5-methylbenzenesulfonate

C10H12ClO3S- — CID 42609040

IUPAC2-(3-chloropropyl)-5-methylbenzenesulfonate
SMILESCc1ccc(CCCCl)c(S(=O)(=O)[O-])c1
InChIInChI=1S/C10H13ClO3S/c1-8-4-5-9(3-2-6-11)10(7-8)15(12,13)14/h4-5,7H,2-3,6H2,1H3,(H,12,13,14)/p-1
InChIKeyYCNPGSGQHBBOAC-UHFFFAOYSA-M
MW247.72 g/mol
LogP2.07
Rot. Bonds4

About 2-(3-chloropropyl)-5-methylbenzenesulfonate

2-(3-chloropropyl)-5-methylbenzenesulfonate (PubChem CID 42609040) has the molecular formula C10H12ClO3S- and a molecular weight of 247.72 g/mol. Its IUPAC name is 2-(3-chloropropyl)-5-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(3-chloropropyl)-5-methylbenzenesulfonate
PubChem CID42609040
Molecular FormulaC10H12ClO3S-
Molecular Weight247.72 g/mol
Exact Mass247.02
IUPAC Name2-(3-chloropropyl)-5-methylbenzenesulfonate
SMILESCc1ccc(CCCCl)c(S(=O)(=O)[O-])c1
InChIInChI=1S/C10H13ClO3S/c1-8-4-5-9(3-2-6-11)10(7-8)15(12,13)14/h4-5,7H,2-3,6H2,1H3,(H,12,13,14)/p-1
InChIKeyYCNPGSGQHBBOAC-UHFFFAOYSA-M
XLogP2.07
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-(3-chloropropyl)-4-methylbenzene
CID 106869679
3-(4-methyl-2-methylsulfonylphenyl)propan-1-amine
CID 117327500
cesium 2,5-dimethylbenzenesulfonate
CID 100951961
ethyl 2-[2-(3-chloropropyl)-5-methylphenyl]acetate
CID 134631766
3-(4-methyl-2-methylsulfonylphenyl)propanal
CID 117325699
N-(6-chlorohexyl)-2,5-dimethylbenzenesulfonamide
CID 114008809
N-methyl-2-(4-methyl-2-methylsulfonylphenyl)ethanamine
CID 117327514
[4-methyl-2-[2-(5-methyl-2-oxidosulfonothioylphenyl)ethyl]phenyl]-oxido-oxo-sulfanylidene-λ6-sulfane
CID 21115364
2-[2-(3-chloropropyl)-4-methylphenyl]-2-hydroxyacetic acid
CID 118814212
lithium 2,3,4-trioctylbenzenesulfonate
CID 139620772
disodium;4-ethylbenzene-1,3-disulfonate
CID 18724659
2-[2,2,3,3,4,4-hexafluoro-5-(5-methyl-2-sulfonatophenyl)pentyl]-4-methylbenzenesulfonate
CID 71431241

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)-5-methylbenzenesulfonate?
The IUPAC name of 2-(3-chloropropyl)-5-methylbenzenesulfonate (CID 42609040) is 2-(3-chloropropyl)-5-methylbenzenesulfonate.
What is the SMILES notation for 2-(3-chloropropyl)-5-methylbenzenesulfonate?
The canonical SMILES for 2-(3-chloropropyl)-5-methylbenzenesulfonate is Cc1ccc(CCCCl)c(S(=O)(=O)[O-])c1.
What is the InChIKey of 2-(3-chloropropyl)-5-methylbenzenesulfonate?
The InChIKey is YCNPGSGQHBBOAC-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H13ClO3S/c1-8-4-5-9(3-2-6-11)10(7-8)15(12,13)14/h4-5,7H,2-3,6H2,1H3,(H,12,13,14)/p-1.
What are the key properties of 2-(3-chloropropyl)-5-methylbenzenesulfonate?
2-(3-chloropropyl)-5-methylbenzenesulfonate has a molecular weight of 247.72 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-5-methylbenzenesulfonate is sourced from PubChem (CID 42609040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).