(1S,2R,4R,5S)-4-(benzenesulfonyl)-5-chlorocyclohexane-1,2-dicarboxylic acid

C14H15ClO6S — CID 92801240

IUPAC(1S,2R,4R,5S)-4-(benzenesulfonyl)-5-chlorocyclohexane-1,2-dicarboxylic acid
SMILESO=C(O)[C@H]1C[C@H](Cl)[C@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C14H15ClO6S/c15-11-6-9(13(16)17)10(14(18)19)7-12(11)22(20,21)8-4-2-1-3-5-8/h1-5,9-12H,6-7H2,(H,16,17)(H,18,19)/t9-,10+,11-,12+/m0/s1
InChIKeyNMWKXOFBFYQBTR-WHOHXGKFSA-N
MW346.79 g/mol
LogP1.63
Rot. Bonds4

About (1S,2R,4R,5S)-4-(benzenesulfonyl)-5-chlorocyclohexane-1,2-dicarboxylic acid

(1S,2R,4R,5S)-4-(benzenesulfonyl)-5-chlorocyclohexane-1,2-dicarboxylic acid (PubChem CID 92801240) has the molecular formula C14H15ClO6S and a molecular weight of 346.79 g/mol. Its IUPAC name is (1S,2R,4R,5S)-4-(benzenesulfonyl)-5-chlorocyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2R,4R,5S)-4-(benzenesulfonyl)-5-chlorocyclohexane-1,2-dicarboxylic acid
PubChem CID92801240
Molecular FormulaC14H15ClO6S
Molecular Weight346.79 g/mol
Exact Mass346.03
IUPAC Name(1S,2R,4R,5S)-4-(benzenesulfonyl)-5-chlorocyclohexane-1,2-dicarboxylic acid
SMILESO=C(O)[C@H]1C[C@H](Cl)[C@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C14H15ClO6S/c15-11-6-9(13(16)17)10(14(18)19)7-12(11)22(20,21)8-4-2-1-3-5-8/h1-5,9-12H,6-7H2,(H,16,17)(H,18,19)/t9-,10+,11-,12+/m0/s1
InChIKeyNMWKXOFBFYQBTR-WHOHXGKFSA-N
XLogP1.63
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.79
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,4S,5S)-4-(benzenesulfonyl)-5-chlorocyclohexane-1,2-dicarboxylate
CID 11921533
1-[2-(benzenesulfonyl)cyclopropyl]ethanone
CID 24975351
(3S,4R)-4-(benzenesulfonyl)pyrrolidine-3-carboxylic acid
CID 97184046
cis-(1S,2R)-2-(benzenesulfonyl)cyclopropan-1-amine
CID 99999285
2,5-dichlorocyclohexane-1,4-dicarboxylic acid
CID 21417361
(1R,2R,5R)-2-(benzenesulfonyl)-5-methylcyclohexan-1-ol
CID 164781537
4-(benzenesulfonyl)-5-chlorocycloheptan-1-one
CID 11033473
3-(benzenesulfonyl)cyclohexane-1-carboxylic acid
CID 115049970
2-[2-(benzenesulfonyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119181231
trans-(1S,2S)-2-benzoylcyclopropane-1-carboxylic acid
CID 899673
4-(benzenesulfonyl)-6-methyloxan-3-ol
CID 101176023
cis-(1S,2R)-2-(benzenesulfonyl)cyclohexan-1-ol
CID 11746739

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5S)-4-(benzenesulfonyl)-5-chlorocyclohexane-1,2-dicarboxylic acid?
The IUPAC name of (1S,2R,4R,5S)-4-(benzenesulfonyl)-5-chlorocyclohexane-1,2-dicarboxylic acid (CID 92801240) is (1S,2R,4R,5S)-4-(benzenesulfonyl)-5-chlorocyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for (1S,2R,4R,5S)-4-(benzenesulfonyl)-5-chlorocyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for (1S,2R,4R,5S)-4-(benzenesulfonyl)-5-chlorocyclohexane-1,2-dicarboxylic acid is O=C(O)[C@H]1C[C@H](Cl)[C@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (1S,2R,4R,5S)-4-(benzenesulfonyl)-5-chlorocyclohexane-1,2-dicarboxylic acid?
The InChIKey is NMWKXOFBFYQBTR-WHOHXGKFSA-N. The full InChI is InChI=1S/C14H15ClO6S/c15-11-6-9(13(16)17)10(14(18)19)7-12(11)22(20,21)8-4-2-1-3-5-8/h1-5,9-12H,6-7H2,(H,16,17)(H,18,19)/t9-,10+,11-,12+/m0/s1.
What are the key properties of (1S,2R,4R,5S)-4-(benzenesulfonyl)-5-chlorocyclohexane-1,2-dicarboxylic acid?
(1S,2R,4R,5S)-4-(benzenesulfonyl)-5-chlorocyclohexane-1,2-dicarboxylic acid has a molecular weight of 346.79 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5S)-4-(benzenesulfonyl)-5-chlorocyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 92801240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).