7-hydroxy-3,4-dimethyl-2-oxochromene-6-sulfonyl chloride

C11H9ClO5S — CID 121006290

IUPAC7-hydroxy-3,4-dimethyl-2-oxochromene-6-sulfonyl chloride
SMILESCc1c(C)c2cc(S(=O)(=O)Cl)c(O)cc2oc1=O
InChIInChI=1S/C11H9ClO5S/c1-5-6(2)11(14)17-9-4-8(13)10(3-7(5)9)18(12,15)16/h3-4,13H,1-2H3
InChIKeyANFQXRCOZRVFRC-UHFFFAOYSA-N
MW288.71 g/mol
LogP2.04
Rot. Bonds1

About 7-hydroxy-3,4-dimethyl-2-oxochromene-6-sulfonyl chloride

7-hydroxy-3,4-dimethyl-2-oxochromene-6-sulfonyl chloride (PubChem CID 121006290) has the molecular formula C11H9ClO5S and a molecular weight of 288.71 g/mol. Its IUPAC name is 7-hydroxy-3,4-dimethyl-2-oxochromene-6-sulfonyl chloride.

Molecular Properties

Compound Name7-hydroxy-3,4-dimethyl-2-oxochromene-6-sulfonyl chloride
PubChem CID121006290
Molecular FormulaC11H9ClO5S
Molecular Weight288.71 g/mol
Exact Mass287.99
IUPAC Name7-hydroxy-3,4-dimethyl-2-oxochromene-6-sulfonyl chloride
SMILESCc1c(C)c2cc(S(=O)(=O)Cl)c(O)cc2oc1=O
InChIInChI=1S/C11H9ClO5S/c1-5-6(2)11(14)17-9-4-8(13)10(3-7(5)9)18(12,15)16/h3-4,13H,1-2H3
InChIKeyANFQXRCOZRVFRC-UHFFFAOYSA-N
XLogP2.04
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.71
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-5,6-dimethyl-2-oxochromene-3-carbaldehyde
CID 77050766
2,3,5,6-tetramethylfuro[3,2-g]chromen-7-one
CID 707707
2-chloro-3-hydroxy-8-methylbenzo[c]chromen-6-one
CID 167609389
4,6-dihydroxy-3,7-dimethylchromen-2-one
CID 102497049
3,6-diethyl-7-hydroxy-4-methylchromen-2-one
CID 5348013
7-hydroxy-3,4-dimethyl-6-phenylmethoxychromen-2-one
CID 10685346
4-(2-aminoethylamino)-6,7-dihydroxy-3-methylchromen-2-one
CID 160600227
3,4,7-trihydroxy-6-methylchromen-2-one
CID 156582420
4-hydroxy-3,7-dimethylchromen-2-one
CID 54727939
sulfuric acid;2,6,7-trihydroxy-9-methylxanthen-3-one
CID 18530356
7-hydroxy-3,4-dimethyl-2-oxochromene-6,8-disulfonic acid
CID 121006319
2-(1,1-difluoroethyl)-3,8-dihydroxybenzo[c]chromen-6-one
CID 167659891

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3,4-dimethyl-2-oxochromene-6-sulfonyl chloride?
The IUPAC name of 7-hydroxy-3,4-dimethyl-2-oxochromene-6-sulfonyl chloride (CID 121006290) is 7-hydroxy-3,4-dimethyl-2-oxochromene-6-sulfonyl chloride.
What is the SMILES notation for 7-hydroxy-3,4-dimethyl-2-oxochromene-6-sulfonyl chloride?
The canonical SMILES for 7-hydroxy-3,4-dimethyl-2-oxochromene-6-sulfonyl chloride is Cc1c(C)c2cc(S(=O)(=O)Cl)c(O)cc2oc1=O.
What is the InChIKey of 7-hydroxy-3,4-dimethyl-2-oxochromene-6-sulfonyl chloride?
The InChIKey is ANFQXRCOZRVFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO5S/c1-5-6(2)11(14)17-9-4-8(13)10(3-7(5)9)18(12,15)16/h3-4,13H,1-2H3.
What are the key properties of 7-hydroxy-3,4-dimethyl-2-oxochromene-6-sulfonyl chloride?
7-hydroxy-3,4-dimethyl-2-oxochromene-6-sulfonyl chloride has a molecular weight of 288.71 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3,4-dimethyl-2-oxochromene-6-sulfonyl chloride is sourced from PubChem (CID 121006290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).