cis-(1R,2R)-4-(2-chlorophenyl)sulfonyl-2-methoxy-1-methylcyclopentane-1-carboxylic acid

C14H17ClO5S — CID 152723744

IUPACcis-(1R,2R)-4-(2-chlorophenyl)sulfonyl-2-methoxy-1-methylcyclopentane-1-carboxylic acid
SMILESCO[C@@H]1CC(S(=O)(=O)c2ccccc2Cl)C[C@@]1(C)C(=O)O
InChIInChI=1S/C14H17ClO5S/c1-14(13(16)17)8-9(7-12(14)20-2)21(18,19)11-6-4-3-5-10(11)15/h3-6,9,12H,7-8H2,1-2H3,(H,16,17)/t9?,12-,14-/m1/s1
InChIKeyZWDYXESBVPVMQM-NTVGDFDMSA-N
MW332.81 g/mol
LogP2.38
Rot. Bonds4

About cis-(1R,2R)-4-(2-chlorophenyl)sulfonyl-2-methoxy-1-methylcyclopentane-1-carboxylic acid

cis-(1R,2R)-4-(2-chlorophenyl)sulfonyl-2-methoxy-1-methylcyclopentane-1-carboxylic acid (PubChem CID 152723744) has the molecular formula C14H17ClO5S and a molecular weight of 332.81 g/mol. Its IUPAC name is cis-(1R,2R)-4-(2-chlorophenyl)sulfonyl-2-methoxy-1-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2R)-4-(2-chlorophenyl)sulfonyl-2-methoxy-1-methylcyclopentane-1-carboxylic acid
PubChem CID152723744
Molecular FormulaC14H17ClO5S
Molecular Weight332.81 g/mol
Exact Mass332.05
IUPAC Namecis-(1R,2R)-4-(2-chlorophenyl)sulfonyl-2-methoxy-1-methylcyclopentane-1-carboxylic acid
SMILESCO[C@@H]1CC(S(=O)(=O)c2ccccc2Cl)C[C@@]1(C)C(=O)O
InChIInChI=1S/C14H17ClO5S/c1-14(13(16)17)8-9(7-12(14)20-2)21(18,19)11-6-4-3-5-10(11)15/h3-6,9,12H,7-8H2,1-2H3,(H,16,17)/t9?,12-,14-/m1/s1
InChIKeyZWDYXESBVPVMQM-NTVGDFDMSA-N
XLogP2.38
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-4-(2-chlorophenyl)sulfonyl-2-methoxy-1-methylcyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,2R)-4-(2-chlorophenyl)sulfonyl-2-methoxy-1-methylcyclopentane-1-carboxylic acid (CID 152723744) is cis-(1R,2R)-4-(2-chlorophenyl)sulfonyl-2-methoxy-1-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2R)-4-(2-chlorophenyl)sulfonyl-2-methoxy-1-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2R)-4-(2-chlorophenyl)sulfonyl-2-methoxy-1-methylcyclopentane-1-carboxylic acid is CO[C@@H]1CC(S(=O)(=O)c2ccccc2Cl)C[C@@]1(C)C(=O)O.
What is the InChIKey of cis-(1R,2R)-4-(2-chlorophenyl)sulfonyl-2-methoxy-1-methylcyclopentane-1-carboxylic acid?
The InChIKey is ZWDYXESBVPVMQM-NTVGDFDMSA-N. The full InChI is InChI=1S/C14H17ClO5S/c1-14(13(16)17)8-9(7-12(14)20-2)21(18,19)11-6-4-3-5-10(11)15/h3-6,9,12H,7-8H2,1-2H3,(H,16,17)/t9?,12-,14-/m1/s1.
What are the key properties of cis-(1R,2R)-4-(2-chlorophenyl)sulfonyl-2-methoxy-1-methylcyclopentane-1-carboxylic acid?
cis-(1R,2R)-4-(2-chlorophenyl)sulfonyl-2-methoxy-1-methylcyclopentane-1-carboxylic acid has a molecular weight of 332.81 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-4-(2-chlorophenyl)sulfonyl-2-methoxy-1-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 152723744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).