cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;phosphoric acid

C7H14ClO10P — CID 172767549

IUPACcis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;phosphoric acid
SMILESO=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1Cl.O=P(O)(O)O
InChIInChI=1S/C7H11ClO6.H3O4P/c8-5-4(11)3(10)2(9)1-7(5,14)6(12)13;1-5(2,3)4/h2-5,9-11,14H,1H2,(H,12,13);(H3,1,2,3,4)/t2-,3?,4+,5?,7?;/m1./s1
InChIKeyMNCVGQJLNJJNNX-YXNPVRFRSA-N
MW324.61 g/mol
LogP-3.03
Rot. Bonds1

About cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;phosphoric acid

cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;phosphoric acid (PubChem CID 172767549) has the molecular formula C7H14ClO10P and a molecular weight of 324.61 g/mol. Its IUPAC name is cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;phosphoric acid.

Molecular Properties

Compound Namecis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;phosphoric acid
PubChem CID172767549
Molecular FormulaC7H14ClO10P
Molecular Weight324.61 g/mol
Exact Mass324.00
IUPAC Namecis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;phosphoric acid
SMILESO=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1Cl.O=P(O)(O)O
InChIInChI=1S/C7H11ClO6.H3O4P/c8-5-4(11)3(10)2(9)1-7(5,14)6(12)13;1-5(2,3)4/h2-5,9-11,14H,1H2,(H,12,13);(H3,1,2,3,4)/t2-,3?,4+,5?,7?;/m1./s1
InChIKeyMNCVGQJLNJJNNX-YXNPVRFRSA-N
XLogP-3.03
TPSA195.98 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.61
LogP ≤ 5-3.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,2S,3S,4S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
CID 134855957
Methyl 2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
CID 134975358
cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
CID 150342962
cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;hydrochloride
CID 162312714
cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carbaldehyde
CID 177733797

Frequently Asked Questions

What is the IUPAC name of cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;phosphoric acid?
The IUPAC name of cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;phosphoric acid (CID 172767549) is cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;phosphoric acid.
What is the SMILES notation for cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;phosphoric acid?
The canonical SMILES for cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;phosphoric acid is O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1Cl.O=P(O)(O)O.
What is the InChIKey of cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;phosphoric acid?
The InChIKey is MNCVGQJLNJJNNX-YXNPVRFRSA-N. The full InChI is InChI=1S/C7H11ClO6.H3O4P/c8-5-4(11)3(10)2(9)1-7(5,14)6(12)13;1-5(2,3)4/h2-5,9-11,14H,1H2,(H,12,13);(H3,1,2,3,4)/t2-,3?,4+,5?,7?;/m1./s1.
What are the key properties of cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;phosphoric acid?
cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;phosphoric acid has a molecular weight of 324.61 g/mol, XLogP of -3.03, 1 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;phosphoric acid is sourced from PubChem (CID 172767549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).