6,7-bis(chlorosulfanyl)-3,4-dihydro-2H-chromene-4-carboxylic acid

C10H8Cl2O3S2 — CID 87788073

IUPAC6,7-bis(chlorosulfanyl)-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(O)C1CCOc2cc(SCl)c(SCl)cc21
InChIInChI=1S/C10H8Cl2O3S2/c11-16-8-3-6-5(10(13)14)1-2-15-7(6)4-9(8)17-12/h3-5H,1-2H2,(H,13,14)
InChIKeyUGEXSXJDAFABSX-UHFFFAOYSA-N
MW311.21 g/mol
LogP4.13
Rot. Bonds3

About 6,7-bis(chlorosulfanyl)-3,4-dihydro-2H-chromene-4-carboxylic acid

6,7-bis(chlorosulfanyl)-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 87788073) has the molecular formula C10H8Cl2O3S2 and a molecular weight of 311.21 g/mol. Its IUPAC name is 6,7-bis(chlorosulfanyl)-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6,7-bis(chlorosulfanyl)-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID87788073
Molecular FormulaC10H8Cl2O3S2
Molecular Weight311.21 g/mol
Exact Mass309.93
IUPAC Name6,7-bis(chlorosulfanyl)-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(O)C1CCOc2cc(SCl)c(SCl)cc21
InChIInChI=1S/C10H8Cl2O3S2/c11-16-8-3-6-5(10(13)14)1-2-15-7(6)4-9(8)17-12/h3-5H,1-2H2,(H,13,14)
InChIKeyUGEXSXJDAFABSX-UHFFFAOYSA-N
XLogP4.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.21
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid
CID 82247533
6-chloro-7-(2,4-dimethylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 143919001
6,8-bis(butylsulfanyl)-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 57235349
methyl 6,7-dimethyl-3,4-dihydro-2H-chromene-4-carboxylate
CID 102164054
2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid
CID 82276242
(3S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxylic acid
CID 97028374
6-chloro-7-[4-[2-(4-chloro-2-methylsulfanylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67080392
6-chloro-7-[4-[chloro-[2-(cyclopropylmethoxy)-2-phenylethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 123439249
6-chloro-7-[4-[(1-cyclopropyl-2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67080219
6-chloro-7-[4-(2-phenylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599261
ethyl 6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-4-carboxylate
CID 53393319
6-(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl)-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 136569485

Frequently Asked Questions

What is the IUPAC name of 6,7-bis(chlorosulfanyl)-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6,7-bis(chlorosulfanyl)-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 87788073) is 6,7-bis(chlorosulfanyl)-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6,7-bis(chlorosulfanyl)-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6,7-bis(chlorosulfanyl)-3,4-dihydro-2H-chromene-4-carboxylic acid is O=C(O)C1CCOc2cc(SCl)c(SCl)cc21.
What is the InChIKey of 6,7-bis(chlorosulfanyl)-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is UGEXSXJDAFABSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2O3S2/c11-16-8-3-6-5(10(13)14)1-2-15-7(6)4-9(8)17-12/h3-5H,1-2H2,(H,13,14).
What are the key properties of 6,7-bis(chlorosulfanyl)-3,4-dihydro-2H-chromene-4-carboxylic acid?
6,7-bis(chlorosulfanyl)-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 311.21 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis(chlorosulfanyl)-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 87788073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).