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

C14H13ClO6S-2 — CID 11921533

IUPAC(1R,2S,4S,5S)-4-(benzenesulfonyl)-5-chlorocyclohexane-1,2-dicarboxylate
SMILESO=C([O-])[C@H]1C[C@H](S(=O)(=O)c2ccccc2)[C@@H](Cl)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)/p-2/t9-,10+,11+,12+/m1/s1
InChIKeyNMWKXOFBFYQBTR-RHYQMDGZSA-L
MW344.77 g/mol
LogP-1.04
Rot. Bonds4

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

(1R,2S,4S,5S)-4-(benzenesulfonyl)-5-chlorocyclohexane-1,2-dicarboxylate (PubChem CID 11921533) has the molecular formula C14H13ClO6S-2 and a molecular weight of 344.77 g/mol. Its IUPAC name is (1R,2S,4S,5S)-4-(benzenesulfonyl)-5-chlorocyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name(1R,2S,4S,5S)-4-(benzenesulfonyl)-5-chlorocyclohexane-1,2-dicarboxylate
PubChem CID11921533
Molecular FormulaC14H13ClO6S-2
Molecular Weight344.77 g/mol
Exact Mass344.01
IUPAC Name(1R,2S,4S,5S)-4-(benzenesulfonyl)-5-chlorocyclohexane-1,2-dicarboxylate
SMILESO=C([O-])[C@H]1C[C@H](S(=O)(=O)c2ccccc2)[C@@H](Cl)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)/p-2/t9-,10+,11+,12+/m1/s1
InChIKeyNMWKXOFBFYQBTR-RHYQMDGZSA-L
XLogP-1.04
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.77
LogP ≤ 5-1.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,4R,5S)-4-(benzenesulfonyl)-5-chlorocyclohexane-1,2-dicarboxylic acid
CID 92801240
1-[2-(benzenesulfonyl)cyclopropyl]ethanone
CID 24975351
cis-(1S,2R)-2-(benzenesulfonyl)cyclopropan-1-amine
CID 99999285
(3S,4R)-4-(benzenesulfonyl)pyrrolidine-3-carboxylic acid
CID 97184046
4-(benzenesulfonyl)-5-chlorocycloheptan-1-one
CID 11033473
4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
CID 19709499
cis-(1S,2R)-2-(benzenesulfonyl)cyclohexan-1-ol
CID 11746739
trans-(1R,2R)-2-(benzenesulfonyl)cyclopropane-1-carbaldehyde
CID 99999364
(1R,2R,5R)-2-(benzenesulfonyl)-5-methylcyclohexan-1-ol
CID 164781537
1-[(3S,4S)-4-(benzenesulfonyl)-1-benzylpyrrolidin-3-yl]ethanone
CID 135050189
(1R,2R,3R)-2-amino-3-(benzenesulfonyl)cyclopentan-1-ol
CID 10911682
4-(benzenesulfonyl)-6-methyloxan-3-ol
CID 101176023

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5S)-4-(benzenesulfonyl)-5-chlorocyclohexane-1,2-dicarboxylate?
The IUPAC name of (1R,2S,4S,5S)-4-(benzenesulfonyl)-5-chlorocyclohexane-1,2-dicarboxylate (CID 11921533) is (1R,2S,4S,5S)-4-(benzenesulfonyl)-5-chlorocyclohexane-1,2-dicarboxylate.
What is the SMILES notation for (1R,2S,4S,5S)-4-(benzenesulfonyl)-5-chlorocyclohexane-1,2-dicarboxylate?
The canonical SMILES for (1R,2S,4S,5S)-4-(benzenesulfonyl)-5-chlorocyclohexane-1,2-dicarboxylate is O=C([O-])[C@H]1C[C@H](S(=O)(=O)c2ccccc2)[C@@H](Cl)C[C@H]1C(=O)[O-].
What is the InChIKey of (1R,2S,4S,5S)-4-(benzenesulfonyl)-5-chlorocyclohexane-1,2-dicarboxylate?
The InChIKey is NMWKXOFBFYQBTR-RHYQMDGZSA-L. 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)/p-2/t9-,10+,11+,12+/m1/s1.
What are the key properties of (1R,2S,4S,5S)-4-(benzenesulfonyl)-5-chlorocyclohexane-1,2-dicarboxylate?
(1R,2S,4S,5S)-4-(benzenesulfonyl)-5-chlorocyclohexane-1,2-dicarboxylate has a molecular weight of 344.77 g/mol, XLogP of -1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5S)-4-(benzenesulfonyl)-5-chlorocyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 11921533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).