methyl 2-(6-chlorosulfonyl-2,8-dimethyl-3,4-dihydrochromen-2-yl)acetate

C14H17ClO5S — CID 142802203

IUPACmethyl 2-(6-chlorosulfonyl-2,8-dimethyl-3,4-dihydrochromen-2-yl)acetate
SMILESCOC(=O)CC1(C)CCc2cc(S(=O)(=O)Cl)cc(C)c2O1
InChIInChI=1S/C14H17ClO5S/c1-9-6-11(21(15,17)18)7-10-4-5-14(2,20-13(9)10)8-12(16)19-3/h6-7H,4-5,8H2,1-3H3
InChIKeyVTBZUBOEMCPBKS-UHFFFAOYSA-N
MW332.81 g/mol
LogP2.57
Rot. Bonds3

About methyl 2-(6-chlorosulfonyl-2,8-dimethyl-3,4-dihydrochromen-2-yl)acetate

methyl 2-(6-chlorosulfonyl-2,8-dimethyl-3,4-dihydrochromen-2-yl)acetate (PubChem CID 142802203) has the molecular formula C14H17ClO5S and a molecular weight of 332.81 g/mol. Its IUPAC name is methyl 2-(6-chlorosulfonyl-2,8-dimethyl-3,4-dihydrochromen-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-chlorosulfonyl-2,8-dimethyl-3,4-dihydrochromen-2-yl)acetate
PubChem CID142802203
Molecular FormulaC14H17ClO5S
Molecular Weight332.81 g/mol
Exact Mass332.05
IUPAC Namemethyl 2-(6-chlorosulfonyl-2,8-dimethyl-3,4-dihydrochromen-2-yl)acetate
SMILESCOC(=O)CC1(C)CCc2cc(S(=O)(=O)Cl)cc(C)c2O1
InChIInChI=1S/C14H17ClO5S/c1-9-6-11(21(15,17)18)7-10-4-5-14(2,20-13(9)10)8-12(16)19-3/h6-7H,4-5,8H2,1-3H3
InChIKeyVTBZUBOEMCPBKS-UHFFFAOYSA-N
XLogP2.57
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-chlorosulfonyl-2,8-dimethyl-3,4-dihydrochromen-2-yl)acetate?
The IUPAC name of methyl 2-(6-chlorosulfonyl-2,8-dimethyl-3,4-dihydrochromen-2-yl)acetate (CID 142802203) is methyl 2-(6-chlorosulfonyl-2,8-dimethyl-3,4-dihydrochromen-2-yl)acetate.
What is the SMILES notation for methyl 2-(6-chlorosulfonyl-2,8-dimethyl-3,4-dihydrochromen-2-yl)acetate?
The canonical SMILES for methyl 2-(6-chlorosulfonyl-2,8-dimethyl-3,4-dihydrochromen-2-yl)acetate is COC(=O)CC1(C)CCc2cc(S(=O)(=O)Cl)cc(C)c2O1.
What is the InChIKey of methyl 2-(6-chlorosulfonyl-2,8-dimethyl-3,4-dihydrochromen-2-yl)acetate?
The InChIKey is VTBZUBOEMCPBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO5S/c1-9-6-11(21(15,17)18)7-10-4-5-14(2,20-13(9)10)8-12(16)19-3/h6-7H,4-5,8H2,1-3H3.
What are the key properties of methyl 2-(6-chlorosulfonyl-2,8-dimethyl-3,4-dihydrochromen-2-yl)acetate?
methyl 2-(6-chlorosulfonyl-2,8-dimethyl-3,4-dihydrochromen-2-yl)acetate has a molecular weight of 332.81 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-chlorosulfonyl-2,8-dimethyl-3,4-dihydrochromen-2-yl)acetate is sourced from PubChem (CID 142802203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).