(3,4,5-trimethylphenyl) chloromethanesulfonate

C10H13ClO3S — CID 95563995

IUPAC(3,4,5-trimethylphenyl) chloromethanesulfonate
SMILESCc1cc(OS(=O)(=O)CCl)cc(C)c1C
InChIInChI=1S/C10H13ClO3S/c1-7-4-10(5-8(2)9(7)3)14-15(12,13)6-11/h4-5H,6H2,1-3H3
InChIKeyRWKCSXCTWSVZCV-UHFFFAOYSA-N
MW248.73 g/mol
LogP2.52
Rot. Bonds3

About (3,4,5-trimethylphenyl) chloromethanesulfonate

(3,4,5-trimethylphenyl) chloromethanesulfonate (PubChem CID 95563995) has the molecular formula C10H13ClO3S and a molecular weight of 248.73 g/mol. Its IUPAC name is (3,4,5-trimethylphenyl) chloromethanesulfonate.

Molecular Properties

Compound Name(3,4,5-trimethylphenyl) chloromethanesulfonate
PubChem CID95563995
Molecular FormulaC10H13ClO3S
Molecular Weight248.73 g/mol
Exact Mass248.03
IUPAC Name(3,4,5-trimethylphenyl) chloromethanesulfonate
SMILESCc1cc(OS(=O)(=O)CCl)cc(C)c1C
InChIInChI=1S/C10H13ClO3S/c1-7-4-10(5-8(2)9(7)3)14-15(12,13)6-11/h4-5H,6H2,1-3H3
InChIKeyRWKCSXCTWSVZCV-UHFFFAOYSA-N
XLogP2.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.73
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-methylsulfonyloxyphenyl) chloromethanesulfonate
CID 15611778
(4-chloro-3,5-dimethylphenyl) trifluoromethanesulfonate
CID 135085815
2-(3,4,5-trimethylphenoxy)benzenesulfonyl chloride
CID 18791826
4-(3,4,5-trimethylphenoxy)butanal
CID 142001168
N-[1-(3,4-dimethylphenoxy)propan-2-yl]methanesulfonamide
CID 56920264
methyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 43436740
ethane;4-methoxy-1,2-dimethylbenzene;5-methoxy-1,2,3-trimethylbenzene
CID 171649028
N-(4-chloro-2,5-dimethoxyphenyl)-2,3,5,6-tetramethylbenzenesulfonamide
CID 16644666
2-(fluoromethyl)-1,3,5-trimethylbenzene;(3,4,5-trimethylphenyl) hypofluorite
CID 91109245
(4-methoxy-3-methylphenyl) methanesulfonate
CID 88542122
ethyl 2-(3,4,5-trimethylphenoxy)acetate
CID 141147627
chloromethyl (3-hydroxy-5-methylphenyl) sulfate
CID 139887072

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trimethylphenyl) chloromethanesulfonate?
The IUPAC name of (3,4,5-trimethylphenyl) chloromethanesulfonate (CID 95563995) is (3,4,5-trimethylphenyl) chloromethanesulfonate.
What is the SMILES notation for (3,4,5-trimethylphenyl) chloromethanesulfonate?
The canonical SMILES for (3,4,5-trimethylphenyl) chloromethanesulfonate is Cc1cc(OS(=O)(=O)CCl)cc(C)c1C.
What is the InChIKey of (3,4,5-trimethylphenyl) chloromethanesulfonate?
The InChIKey is RWKCSXCTWSVZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO3S/c1-7-4-10(5-8(2)9(7)3)14-15(12,13)6-11/h4-5H,6H2,1-3H3.
What are the key properties of (3,4,5-trimethylphenyl) chloromethanesulfonate?
(3,4,5-trimethylphenyl) chloromethanesulfonate has a molecular weight of 248.73 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trimethylphenyl) chloromethanesulfonate is sourced from PubChem (CID 95563995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).