(3S)-6-chlorosulfonyl-3,4-dihydro-2H-chromene-3-carboxylic acid

C10H9ClO5S — CID 98119594

IUPAC(3S)-6-chlorosulfonyl-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)[C@@H]1COc2ccc(S(=O)(=O)Cl)cc2C1
InChIInChI=1S/C10H9ClO5S/c11-17(14,15)8-1-2-9-6(4-8)3-7(5-16-9)10(12)13/h1-2,4,7H,3,5H2,(H,12,13)/t7-/m0/s1
InChIKeyZIMPRNQMDJRHDU-ZETCQYMHSA-N
MW276.70 g/mol
LogP1.25
Rot. Bonds2

About (3S)-6-chlorosulfonyl-3,4-dihydro-2H-chromene-3-carboxylic acid

(3S)-6-chlorosulfonyl-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 98119594) has the molecular formula C10H9ClO5S and a molecular weight of 276.70 g/mol. Its IUPAC name is (3S)-6-chlorosulfonyl-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-6-chlorosulfonyl-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID98119594
Molecular FormulaC10H9ClO5S
Molecular Weight276.70 g/mol
Exact Mass275.99
IUPAC Name(3S)-6-chlorosulfonyl-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)[C@@H]1COc2ccc(S(=O)(=O)Cl)cc2C1
InChIInChI=1S/C10H9ClO5S/c11-17(14,15)8-1-2-9-6(4-8)3-7(5-16-9)10(12)13/h1-2,4,7H,3,5H2,(H,12,13)/t7-/m0/s1
InChIKeyZIMPRNQMDJRHDU-ZETCQYMHSA-N
XLogP1.25
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.70
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(cyclopropylsulfamoyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 16788179
propyl 6-chlorosulfonyl-3,4-dihydro-2H-chromene-3-carboxylate
CID 65397872
(3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 7061285
6-propan-2-yloxy-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 58164198
3,4-dihydro-2H-chromene-3-carboxylic acid
CID 162072408
6,7-dimethyl-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 82610365
2,3-dihydro-1-benzofuran-5-sulfonyl chloride
CID 2776154
N-cyclobutyl-6-sulfamoyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 63850228
6-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 167960702
N-(2,2-difluoroethyl)-6-sulfamoyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 79139619
ethyl (2R)-5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-carboxylate
CID 98113436
3,4-dihydro-2H-chromene-6-sulfonyl chloride;ethane
CID 123201735

Frequently Asked Questions

What is the IUPAC name of (3S)-6-chlorosulfonyl-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of (3S)-6-chlorosulfonyl-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 98119594) is (3S)-6-chlorosulfonyl-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for (3S)-6-chlorosulfonyl-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for (3S)-6-chlorosulfonyl-3,4-dihydro-2H-chromene-3-carboxylic acid is O=C(O)[C@@H]1COc2ccc(S(=O)(=O)Cl)cc2C1.
What is the InChIKey of (3S)-6-chlorosulfonyl-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is ZIMPRNQMDJRHDU-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H9ClO5S/c11-17(14,15)8-1-2-9-6(4-8)3-7(5-16-9)10(12)13/h1-2,4,7H,3,5H2,(H,12,13)/t7-/m0/s1.
What are the key properties of (3S)-6-chlorosulfonyl-3,4-dihydro-2H-chromene-3-carboxylic acid?
(3S)-6-chlorosulfonyl-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 276.70 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-chlorosulfonyl-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 98119594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).