(4-chloro-5-chlorosulfonyl-2-methylphenyl) ethyl carbonate

C10H10Cl2O5S — CID 46856392

IUPAC(4-chloro-5-chlorosulfonyl-2-methylphenyl) ethyl carbonate
SMILESCCOC(=O)Oc1cc(S(=O)(=O)Cl)c(Cl)cc1C
InChIInChI=1S/C10H10Cl2O5S/c1-3-16-10(13)17-8-5-9(18(12,14)15)7(11)4-6(8)2/h4-5H,3H2,1-2H3
InChIKeyFAFVETQIQOQMKN-UHFFFAOYSA-N
MW313.16 g/mol
LogP3.11
Rot. Bonds3

About (4-chloro-5-chlorosulfonyl-2-methylphenyl) ethyl carbonate

(4-chloro-5-chlorosulfonyl-2-methylphenyl) ethyl carbonate (PubChem CID 46856392) has the molecular formula C10H10Cl2O5S and a molecular weight of 313.16 g/mol. Its IUPAC name is (4-chloro-5-chlorosulfonyl-2-methylphenyl) ethyl carbonate.

Molecular Properties

Compound Name(4-chloro-5-chlorosulfonyl-2-methylphenyl) ethyl carbonate
PubChem CID46856392
Molecular FormulaC10H10Cl2O5S
Molecular Weight313.16 g/mol
Exact Mass311.96
IUPAC Name(4-chloro-5-chlorosulfonyl-2-methylphenyl) ethyl carbonate
SMILESCCOC(=O)Oc1cc(S(=O)(=O)Cl)c(Cl)cc1C
InChIInChI=1S/C10H10Cl2O5S/c1-3-16-10(13)17-8-5-9(18(12,14)15)7(11)4-6(8)2/h4-5H,3H2,1-2H3
InChIKeyFAFVETQIQOQMKN-UHFFFAOYSA-N
XLogP3.11
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-Chlorophenoxy)carbonyl 4-methylbenzenesulfonate
CID 134915215
2-Chloro-4-(hydroxymethyl)-5-methoxybenzene-1-sulfonyl fluoride
CID 165477328
1-Chloro-4-methoxy-5-methyl-2-methylsulfonylbenzene
CID 126676481
1-Chloro-4-methoxy-5-methyl-2-methylsulfonylbenzene;ethane
CID 145267617
2-Chloro-3-methoxy-4-methylbenzenesulfonyl chloride
CID 84708497
2-Chloro-5-methoxy-4-methylbenzenesulfonyl chloride
CID 84708499
6-chloro-4H-1,3-benzodioxine-5-sulfonyl chloride
CID 84712311
6-chloro-4H-1,3-benzodioxine-7-sulfonyl chloride
CID 84712321
3-[(3-Chlorophenyl)methoxy]-4-methylbenzenesulfonyl chloride
CID 114839223

Frequently Asked Questions

What is the IUPAC name of (4-chloro-5-chlorosulfonyl-2-methylphenyl) ethyl carbonate?
The IUPAC name of (4-chloro-5-chlorosulfonyl-2-methylphenyl) ethyl carbonate (CID 46856392) is (4-chloro-5-chlorosulfonyl-2-methylphenyl) ethyl carbonate.
What is the SMILES notation for (4-chloro-5-chlorosulfonyl-2-methylphenyl) ethyl carbonate?
The canonical SMILES for (4-chloro-5-chlorosulfonyl-2-methylphenyl) ethyl carbonate is CCOC(=O)Oc1cc(S(=O)(=O)Cl)c(Cl)cc1C.
What is the InChIKey of (4-chloro-5-chlorosulfonyl-2-methylphenyl) ethyl carbonate?
The InChIKey is FAFVETQIQOQMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2O5S/c1-3-16-10(13)17-8-5-9(18(12,14)15)7(11)4-6(8)2/h4-5H,3H2,1-2H3.
What are the key properties of (4-chloro-5-chlorosulfonyl-2-methylphenyl) ethyl carbonate?
(4-chloro-5-chlorosulfonyl-2-methylphenyl) ethyl carbonate has a molecular weight of 313.16 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-5-chlorosulfonyl-2-methylphenyl) ethyl carbonate is sourced from PubChem (CID 46856392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).